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PUBCHEM-ZINC02042954

 MMsINC code: MMs02863850
Type: Ionized
Formula: C12H21O2-
SMILES:   O=C([O-])CCC(CC)C1CCCCC1
InChI:   InChI=1/C12H22O2/c1-2-10(8-9-12(13)14)11-6-4-3-5-7-11/h10-11H,2-9H2,1H3,(H,13,14)/p-1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.298 g/mol  logS: -4.5909  SlogP: 2.123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190348  Sterimol/B1: 2.37072  Sterimol/B2: 3.31317  Sterimol/B3: 4.01646
  Sterimol/B4: 7.70927  Sterimol/L: 12.7029 
 
 Surface and Volume Properties
  Accessible surface: 429.725  Positive charged surface: 303.45  Negative charged surface: 126.275  Volume: 217.125
  Hydrophobic surface: 313.685  Hydrophilic surface: 116.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02863849
PUBCHEM-ZINC02042954