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PUBCHEM-ZINC05133429

 MMsINC code: MMs03208350
Type: Ionized
Formula: C7H9O4-
SMILES:   O1C(CCC1=O)CCC(=O)[O-]
InChI:   InChI=1/C7H10O4/c8-6(9)3-1-5-2-4-7(10)11-5/h5H,1-4H2,(H,8,9)/p-1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.66559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.145 g/mol  logS: -0.57122  SlogP: -0.7779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954531  Sterimol/B1: 2.32211  Sterimol/B2: 2.77782  Sterimol/B3: 2.90033
  Sterimol/B4: 4.90873  Sterimol/L: 11.2153 
 
 Surface and Volume Properties
  Accessible surface: 332.317  Positive charged surface: 194.509  Negative charged surface: 137.808  Volume: 140.5
  Hydrophobic surface: 168.626  Hydrophilic surface: 163.691
 
 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:


MMs03208349
PUBCHEM-ZINC05133429