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NCID-ZINC04879101

 MMsINC code: MMs02411799
Type: Neutral
Formula: C14H14O2
SMILES:   O=C1/C(/CCCC1C=O)=C\c1ccccc1
InChI:   InChI=1/C14H14O2/c15-10-13-8-4-7-12(14(13)16)9-11-5-2-1-3-6-11/h1-3,5-6,9-10,13H,4,7-8H2/b12-9-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=70.0501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.264 g/mol  logS: -2.74198  SlogP: 2.6381  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134877  Sterimol/B1: 3.22282  Sterimol/B2: 3.84459  Sterimol/B3: 4.59823
  Sterimol/B4: 4.74758  Sterimol/L: 12.1076 
 
 Surface and Volume Properties
  Accessible surface: 426.613  Positive charged surface: 269.444  Negative charged surface: 157.168  Volume: 215.125
  Hydrophobic surface: 362.368  Hydrophilic surface: 64.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.