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IBS-ZINC02077836

 MMsINC code: MMs01781639
Type: Ionized
Formula: C9H15O3-
SMILES:   O=C(CCC(CCC)C(=O)[O-])C
InChI:   InChI=1/C9H16O3/c1-3-4-8(9(11)12)6-5-7(2)10/h8H,3-6H2,1-2H3,(H,11,12)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.216 g/mol  logS: -1.38336  SlogP: 0.5218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0638825  Sterimol/B1: 2.88041  Sterimol/B2: 3.12058  Sterimol/B3: 3.63299
  Sterimol/B4: 4.98486  Sterimol/L: 13.5524 
 
 Surface and Volume Properties
  Accessible surface: 396.941  Positive charged surface: 245.611  Negative charged surface: 151.329  Volume: 178
  Hydrophobic surface: 266.166  Hydrophilic surface: 130.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01781638
IBS-ZINC02077836