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PUBCHEM-ZINC06491081

 MMsINC code: MMs03764722
Type: Neutral
Formula: C19H26O2
SMILES:   OC1(CCC2C3C(=C4C(=CC(O)CC4)CC3)C=CC12C)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/h7,9,11,13,16-17,20-21H,3-6,8,10H2,1-2H3/t13-,16+,17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -2.95659  SlogP: 3.5112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108481  Sterimol/B1: 2.26789  Sterimol/B2: 2.63173  Sterimol/B3: 5.20569
  Sterimol/B4: 6.03469  Sterimol/L: 14.2871 
 
 Surface and Volume Properties
  Accessible surface: 501.459  Positive charged surface: 369.066  Negative charged surface: 132.393  Volume: 293.75
  Hydrophobic surface: 371.079  Hydrophilic surface: 130.38
 
 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.