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CHEMBRIDGE-ZINC05028114

 MMsINC code: MMs00829089
Type: Neutral
Formula: C21H29NO3
SMILES:   O(C)c1cc(ccc1OC)C(NC(=O)C12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C21H29NO3/c1-13(17-4-5-18(24-2)19(9-17)25-3)22-20(23)21-10-14-6-15(11-21)8-16(7-14)12-21/h4-5,9,13-16H,6-8,10-12H2,1-3H3,(H,22,23)/t13-,14-,15+,16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.467 g/mol  logS: -5.35685  SlogP: 4.1929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107905  Sterimol/B1: 2.13421  Sterimol/B2: 2.4092  Sterimol/B3: 6.3182
  Sterimol/B4: 7.07658  Sterimol/L: 15.6173 
 
 Surface and Volume Properties
  Accessible surface: 608.39  Positive charged surface: 481.09  Negative charged surface: 127.301  Volume: 344.875
  Hydrophobic surface: 549.147  Hydrophilic surface: 59.243
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.