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PUBCHEM-ZINC06293084

 MMsINC code: MMs03660561
Type: Ionized
Formula: C9H12NO4-
SMILES:   O=C1N(CCCCC(=O)[O-])C(=O)CC1
InChI:   InChI=1/C9H13NO4/c11-7-4-5-8(12)10(7)6-2-1-3-9(13)14/h1-6H2,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.97621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.198 g/mol  logS: -0.49886  SlogP: -0.9444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088014  Sterimol/B1: 2.56674  Sterimol/B2: 3.28028  Sterimol/B3: 3.49148
  Sterimol/B4: 4.80421  Sterimol/L: 13.2837 
 
 Surface and Volume Properties
  Accessible surface: 402.579  Positive charged surface: 238.946  Negative charged surface: 163.633  Volume: 181.125
  Hydrophobic surface: 221.644  Hydrophilic surface: 180.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03660560
PUBCHEM-ZINC06293084