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


CHEMDIV-ZINC06743826

 MMsINC code: MMs01008479
Type: Neutral
Formula: C27H31NO2
SMILES:   O(C)c1ccc(cc1)C(O)(C(CN1CCCC1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C27H31NO2/c1-30-25-16-14-24(15-17-25)27(29,20-22-10-4-2-5-11-22)26(21-28-18-8-9-19-28)23-12-6-3-7-13-23/h2-7,10-17,26,29H,8-9,18-21H2,1H3/t26-,27+/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)=144.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.55 g/mol  logS: -5.18985  SlogP: 5.31657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217887  Sterimol/B1: 2.29398  Sterimol/B2: 2.85963  Sterimol/B3: 7.07193
  Sterimol/B4: 10.137  Sterimol/L: 14.7193 
 
 Surface and Volume Properties
  Accessible surface: 668.43  Positive charged surface: 481.363  Negative charged surface: 187.067  Volume: 421.5
  Hydrophobic surface: 644.805  Hydrophilic surface: 23.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01008480
CHEMDIV-ZINC06743826