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ENAMINE-ZINC05080284

 MMsINC code: MMs01585194
Type: Neutral
Formula: C21H31NO2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC#N
InChI:   InChI=1/C21H31NO2/c1-19-8-5-15(23)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20,24)11-12-22/h3,15-18,23-24H,4-11,13H2,1-2H3/t15-,16+,17-,18+,19-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.484 g/mol  logS: -3.87602  SlogP: 3.95488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123565  Sterimol/B1: 2.21673  Sterimol/B2: 2.94446  Sterimol/B3: 5.51881
  Sterimol/B4: 5.80524  Sterimol/L: 16.7304 
 
 Surface and Volume Properties
  Accessible surface: 536.991  Positive charged surface: 374.501  Negative charged surface: 162.49  Volume: 338.625
  Hydrophobic surface: 346.163  Hydrophilic surface: 190.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.