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NCID-ZINC05663444

 MMsINC code: MMs02484321
Type: Neutral
Formula: C20H27NO3
SMILES:   OC1CCC2C3C(CCC12C)c1cc(NC(=O)C)c(O)cc1CC3
InChI:   InChI=1/C20H27NO3/c1-11(22)21-17-10-15-12(9-18(17)23)3-4-14-13(15)7-8-20(2)16(14)5-6-19(20)24/h9-10,13-14,16,19,23-24H,3-8H2,1-2H3,(H,21,22)/t13-,14+,16-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -4.42784  SlogP: 3.56757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672504  Sterimol/B1: 2.5165  Sterimol/B2: 3.00691  Sterimol/B3: 3.91407
  Sterimol/B4: 7.74628  Sterimol/L: 15.4147 
 
 Surface and Volume Properties
  Accessible surface: 557.529  Positive charged surface: 404.256  Negative charged surface: 153.274  Volume: 324.75
  Hydrophobic surface: 406.607  Hydrophilic surface: 150.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.