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NCID-ZINC04726322

 MMsINC code: MMs02398318
Type: Neutral
Formula: C21H35NO2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(NC(=O)C)CC1)CC3)C
InChI:   InChI=1/C21H35NO2/c1-13(23)22-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(24)21(17,3)11-9-18(16)20/h14-19,24H,4-12H2,1-3H3,(H,22,23)/t14-,15-,16+,17-,18+,19+,20-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=127.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.516 g/mol  logS: -5.03489  SlogP: 3.8947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114538  Sterimol/B1: 2.79049  Sterimol/B2: 3.95385  Sterimol/B3: 4.78359
  Sterimol/B4: 5.15177  Sterimol/L: 16.4581 
 
 Surface and Volume Properties
  Accessible surface: 561.278  Positive charged surface: 424.841  Negative charged surface: 136.437  Volume: 346.5
  Hydrophobic surface: 441.324  Hydrophilic surface: 119.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.