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PUBCHEM-ZINC01435885

 MMsINC code: MMs02805320
Type: Neutral
Formula: C10H14O2
SMILES:   OC(=O)C1CC2C(C1)CC=CC2
InChI:   InChI=1/C10H14O2/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-2,7-9H,3-6H2,(H,11,12)/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9496 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: 0.126705  Sterimol/B1: 2.36969  Sterimol/B2: 3.01467  Sterimol/B3: 3.03156
  Sterimol/B4: 5.36933  Sterimol/L: 11.3913 
 
 Surface and Volume Properties
  Accessible surface: 358.585  Positive charged surface: 253.515  Negative charged surface: 105.07  Volume: 166.875
  Hydrophobic surface: 237.38  Hydrophilic surface: 121.205
 
 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


MMs02805321
PUBCHEM-ZINC01435885