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PUBCHEM-ZINC06373485

 MMsINC code: MMs03691020
Type: Neutral
Formula: C10H14O2
SMILES:   OC(=O)C1C2C1CCC=CCC2
InChI:   InChI=1/C10H14O2/c11-10(12)9-7-5-3-1-2-4-6-8(7)9/h1-2,7-9H,3-6H2,(H,11,12)/b2-1-/t7-,8+,9+

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Potential Energy
Epot(MMFF94)=76.8837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.7202  SlogP: 2.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229191  Sterimol/B1: 2.74353  Sterimol/B2: 2.80502  Sterimol/B3: 3.82758
  Sterimol/B4: 5.36882  Sterimol/L: 10.4421 
 
 Surface and Volume Properties
  Accessible surface: 357.067  Positive charged surface: 245.597  Negative charged surface: 111.47  Volume: 167.375
  Hydrophobic surface: 238.684  Hydrophilic surface: 118.383
 
 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


MMs03691021
PUBCHEM-ZINC06373485