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NCID-ZINC05045963

 MMsINC code: MMs02431448
Type: Neutral
Formula: C13H14O
SMILES:   OC1C2C=C(C(C1)C2)c1ccccc1
InChI:   InChI=1/C13H14O/c14-13-8-10-6-11(13)7-12(10)9-4-2-1-3-5-9/h1-5,7,10-11,13-14H,6,8H2/t10-,11-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=69.5309 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: 0.137174  Sterimol/B1: 3.4798  Sterimol/B2: 3.55268  Sterimol/B3: 3.65624
  Sterimol/B4: 4.07834  Sterimol/L: 11.9339 
 
 Surface and Volume Properties
  Accessible surface: 399.531  Positive charged surface: 266.705  Negative charged surface: 132.825  Volume: 197.5
  Hydrophobic surface: 345.181  Hydrophilic surface: 54.35
 
 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.