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IBS-ZINC02116422

 MMsINC code: MMs01788883
Type: Neutral
Formula: C20H27NO2
SMILES:   O=C1CCC2C3C(CCC12C)C1(CCC(=O)CC1(CC3)C#N)C
InChI:   InChI=1/C20H27NO2/c1-18-8-7-16-14(15(18)3-4-17(18)23)6-10-20(12-21)11-13(22)5-9-19(16,20)2/h14-16H,3-11H2,1-2H3/t14-,15-,16-,18+,19+,20-/m0/s1

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Potential Energy
Epot(MMFF94)=101.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -3.74598  SlogP: 4.06108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190665  Sterimol/B1: 3.40382  Sterimol/B2: 3.97071  Sterimol/B3: 4.81177
  Sterimol/B4: 5.42969  Sterimol/L: 13.4538 
 
 Surface and Volume Properties
  Accessible surface: 491.488  Positive charged surface: 292.696  Negative charged surface: 198.792  Volume: 313.125
  Hydrophobic surface: 339.56  Hydrophilic surface: 151.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.