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AURORAFEINCHEMIE-ZINC03843947

 MMsINC code: MMs00456843
Type: Neutral
Formula: C19H30O
SMILES:   OC1CC2CCC3C(CCC4(C3=CCC4)C)C2(CC1)C
InChI:   InChI=1/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h4,13-15,17,20H,3,5-12H2,1-2H3/t13-,14-,15+,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.448 g/mol  logS: -5.90174  SlogP: 4.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161089  Sterimol/B1: 2.25282  Sterimol/B2: 3.45596  Sterimol/B3: 4.18551
  Sterimol/B4: 6.36632  Sterimol/L: 14.1079 
 
 Surface and Volume Properties
  Accessible surface: 477.128  Positive charged surface: 362.251  Negative charged surface: 114.877  Volume: 293.625
  Hydrophobic surface: 383.3  Hydrophilic surface: 93.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.