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PUBCHEM-ZINC04097245

 MMsINC code: MMs03090358
Type: Neutral
Formula: C8H12O2
SMILES:   OC1C(=CC=CC1O)CC
InChI:   InChI=1/C8H12O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,7-10H,2H2,1H3/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=32.0522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.87811  SlogP: 0.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231771  Sterimol/B1: 2.5605  Sterimol/B2: 3.94939  Sterimol/B3: 4.12602
  Sterimol/B4: 4.18088  Sterimol/L: 9.96177 
 
 Surface and Volume Properties
  Accessible surface: 327.217  Positive charged surface: 234.732  Negative charged surface: 92.4854  Volume: 146.625
  Hydrophobic surface: 216.846  Hydrophilic surface: 110.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.