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CHEMSTAR-ZINC04181835

 MMsINC code: MMs01110840
Type: Ionized
Formula: C8H11O3-
SMILES:   O=C1CC(CCC1)CC(=O)[O-]
InChI:   InChI=1/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/p-1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.173 g/mol  logS: -0.7661  SlogP: -0.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153405  Sterimol/B1: 2.79225  Sterimol/B2: 2.82145  Sterimol/B3: 3.24532
  Sterimol/B4: 5.2806  Sterimol/L: 10.7028 
 
 Surface and Volume Properties
  Accessible surface: 335.699  Positive charged surface: 201.891  Negative charged surface: 133.808  Volume: 149.25
  Hydrophobic surface: 197.966  Hydrophilic surface: 137.733
 
 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:


MMs01110839
CHEMSTAR-ZINC04181835