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PUBCHEM-ZINC06200071

 MMsINC code: MMs03607484
Type: Neutral
Formula: C19H28O
SMILES:   O=C1CC2CCC3C(CCC4(C3=CCC4)C)C2(CC1)C
InChI:   InChI=1/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h4,13,15,17H,3,5-12H2,1-2H3/t13-,15-,17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.432 g/mol  logS: -5.79593  SlogP: 4.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171897  Sterimol/B1: 2.18753  Sterimol/B2: 2.80515  Sterimol/B3: 5.48115
  Sterimol/B4: 5.60132  Sterimol/L: 12.9974 
 
 Surface and Volume Properties
  Accessible surface: 472.426  Positive charged surface: 337.925  Negative charged surface: 134.501  Volume: 288.625
  Hydrophobic surface: 390.96  Hydrophilic surface: 81.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.