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


OTAVA-ZINC01984696

 MMsINC code: MMs02577607
Type: Neutral
Formula: C25H33NO4
SMILES:   O(CCCCCC)c1ccc(cc1)C(OC(C(=O)Nc1c(cc(cc1C)C)C)C)=O
InChI:   InChI=1/C25H33NO4/c1-6-7-8-9-14-29-22-12-10-21(11-13-22)25(28)30-20(5)24(27)26-23-18(3)15-17(2)16-19(23)4/h10-13,15-16,20H,6-9,14H2,1-5H3,(H,26,27)/t20-/m1/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)=108.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.542 g/mol  logS: -7.01013  SlogP: 5.75496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338751  Sterimol/B1: 3.65538  Sterimol/B2: 3.83104  Sterimol/B3: 5.03868
  Sterimol/B4: 8.11485  Sterimol/L: 23.222 
 
 Surface and Volume Properties
  Accessible surface: 785.037  Positive charged surface: 522.768  Negative charged surface: 262.269  Volume: 428.75
  Hydrophobic surface: 682.34  Hydrophilic surface: 102.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.