logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC03881636

 MMsINC code: MMs01871357
Type: Neutral
Formula: C30H38O4
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)COC(=O)CCc5ccccc5)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C30H38O4/c1-29-16-14-22(31)18-21(29)9-10-23-24-11-12-26(30(24,2)17-15-25(23)29)27(32)19-34-28(33)13-8-20-6-4-3-5-7-20/h3-7,18,23-26H,8-17,19H2,1-2H3/t23-,24-,25-,26+,29-,30-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=139.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.63 g/mol  logS: -8.1277  SlogP: 5.87957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456297  Sterimol/B1: 2.90005  Sterimol/B2: 4.79956  Sterimol/B3: 5.3115
  Sterimol/B4: 6.09868  Sterimol/L: 22.7211 
 
 Surface and Volume Properties
  Accessible surface: 752.651  Positive charged surface: 482.064  Negative charged surface: 270.587  Volume: 465.375
  Hydrophobic surface: 618.83  Hydrophilic surface: 133.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.