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PUBCHEM-ZINC00392268

 MMsINC code: MMs02672114
Type: Ionized
Formula: C9H15O2-
SMILES:   O=C([O-])CC1CCCCC1C
InChI:   InChI=1/C9H16O2/c1-7-4-2-3-5-8(7)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/p-1/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.217 g/mol  logS: -3.04524  SlogP: 0.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188526  Sterimol/B1: 2.18413  Sterimol/B2: 3.0344  Sterimol/B3: 3.14508
  Sterimol/B4: 6.6921  Sterimol/L: 10.5285 
 
 Surface and Volume Properties
  Accessible surface: 348.505  Positive charged surface: 235.83  Negative charged surface: 112.676  Volume: 165.625
  Hydrophobic surface: 242.675  Hydrophilic surface: 105.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02672113
PUBCHEM-ZINC00392268