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NCID-ZINC05045966

 MMsINC code: MMs02431451
Type: Neutral
Formula: C13H14O
SMILES:   OC1C2CC(C1)C=C2c1ccccc1
InChI:   InChI=1/C13H14O/c14-13-8-9-6-11(12(13)7-9)10-4-2-1-3-5-10/h1-6,9,12-14H,7-8H2/t9-,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=66.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.254 g/mol  logS: -1.88549  SlogP: 2.4707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161072  Sterimol/B1: 3.5663  Sterimol/B2: 3.65475  Sterimol/B3: 4.04296
  Sterimol/B4: 4.12733  Sterimol/L: 11.9074 
 
 Surface and Volume Properties
  Accessible surface: 398.263  Positive charged surface: 264.051  Negative charged surface: 134.212  Volume: 197.875
  Hydrophobic surface: 339.396  Hydrophilic surface: 58.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.