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PUBCHEM-ZINC03959972

 MMsINC code: MMs03085933
Type: Neutral
Formula: C18H22O3
SMILES:   O=C1CC2C(CCCC2(c2c1cccc2)C)(C(OC)=O)C
InChI:   InChI=1/C18H22O3/c1-17-9-6-10-18(2,16(20)21-3)15(17)11-14(19)12-7-4-5-8-13(12)17/h4-5,7-8,15H,6,9-11H2,1-3H3/t15-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -4.28261  SlogP: 3.5101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316911  Sterimol/B1: 2.4487  Sterimol/B2: 2.95113  Sterimol/B3: 5.81308
  Sterimol/B4: 6.60426  Sterimol/L: 12.8491 
 
 Surface and Volume Properties
  Accessible surface: 470.598  Positive charged surface: 322.375  Negative charged surface: 148.222  Volume: 278.625
  Hydrophobic surface: 396.601  Hydrophilic surface: 73.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.