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NCID-ZINC01678814

 MMsINC code: MMs02313494
Type: Neutral
Formula: C15H16O2
SMILES:   O(C(=O)\C=C\C=C\1/CCCc2c/1cccc2)C
InChI:   InChI=1/C15H16O2/c1-17-15(16)11-5-9-13-8-4-7-12-6-2-3-10-14(12)13/h2-3,5-6,9-11H,4,7-8H2,1H3/b11-5+,13-9+

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Potential Energy
Epot(MMFF94)=52.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.291 g/mol  logS: -4.3092  SlogP: 3.13547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184528  Sterimol/B1: 2.90604  Sterimol/B2: 3.02506  Sterimol/B3: 4.76626
  Sterimol/B4: 5.09205  Sterimol/L: 15.7646 
 
 Surface and Volume Properties
  Accessible surface: 475.441  Positive charged surface: 304.007  Negative charged surface: 171.434  Volume: 237.25
  Hydrophobic surface: 429.073  Hydrophilic surface: 46.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.