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AURORAFEINCHEMIE-ZINC04023396

 MMsINC code: MMs00460865
Type: Neutral
Formula: C21H34O3
SMILES:   OC1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(O)C)C
InChI:   InChI=1/C21H34O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h12-17,19,22-23H,4-11H2,1-3H3/t12-,13+,14+,15-,16+,17+,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -4.23239  SlogP: 3.566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243251  Sterimol/B1: 2.8097  Sterimol/B2: 3.50846  Sterimol/B3: 5.32958
  Sterimol/B4: 6.5998  Sterimol/L: 12.7531 
 
 Surface and Volume Properties
  Accessible surface: 523.607  Positive charged surface: 401.749  Negative charged surface: 121.858  Volume: 340.625
  Hydrophobic surface: 385.539  Hydrophilic surface: 138.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.