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PUBCHEM-ZINC04655130

 MMsINC code: MMs03147515
Type: Neutral
Formula: C19H26O2
SMILES:   OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)C
InChI:   InChI=1/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h4,6,11,15-17,20-21H,3,5,7-10H2,1-2H3/t15-,16-,17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -4.5456  SlogP: 3.99927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125599  Sterimol/B1: 1.969  Sterimol/B2: 3.6922  Sterimol/B3: 4.9846
  Sterimol/B4: 5.72057  Sterimol/L: 14.6402 
 
 Surface and Volume Properties
  Accessible surface: 494.916  Positive charged surface: 348.427  Negative charged surface: 146.488  Volume: 296.5
  Hydrophobic surface: 375.349  Hydrophilic surface: 119.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.