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PUBCHEM-ZINC05777924

 MMsINC code: MMs03383093
Type: Neutral
Formula: C23H27NO2
SMILES:   OC(CNC(=O)C12CC3CC(C1)CC(C2)C3)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H27NO2/c25-21(20-6-5-18-3-1-2-4-19(18)10-20)14-24-22(26)23-11-15-7-16(12-23)9-17(8-15)13-23/h1-6,10,15-17,21,25H,7-9,11-14H2,(H,24,26)/t15-,16+,17-,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.474 g/mol  logS: -6.60422  SlogP: 4.3013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539627  Sterimol/B1: 3.31529  Sterimol/B2: 3.72157  Sterimol/B3: 4.50539
  Sterimol/B4: 4.70736  Sterimol/L: 18.7059 
 
 Surface and Volume Properties
  Accessible surface: 616.644  Positive charged surface: 403.304  Negative charged surface: 202.268  Volume: 351
  Hydrophobic surface: 549.721  Hydrophilic surface: 66.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.