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PUBCHEM-ZINC06442144

 MMsINC code: MMs03732007
Type: Ionized
Formula: C8H12NO4-
SMILES:   O1CCC(NCCC(=O)[O-])(C)C1=O
InChI:   InChI=1/C8H13NO4/c1-8(3-5-13-7(8)12)9-4-2-6(10)11/h9H,2-5H2,1H3,(H,10,11)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: -0.58168  SlogP: -1.5784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142727  Sterimol/B1: 2.20177  Sterimol/B2: 2.54978  Sterimol/B3: 4.79777
  Sterimol/B4: 4.85464  Sterimol/L: 12.2986 
 
 Surface and Volume Properties
  Accessible surface: 370.877  Positive charged surface: 229.791  Negative charged surface: 141.085  Volume: 171.25
  Hydrophobic surface: 188.117  Hydrophilic surface: 182.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03732006
PUBCHEM-ZINC06442144