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PUBCHEM-ZINC01456910

 MMsINC code: MMs02807898
Type: Ionized
Formula: C9H14NO3-
SMILES:   O=C(NC1CCCC1)CCC(=O)[O-]
InChI:   InChI=1/C9H15NO3/c11-8(5-6-9(12)13)10-7-3-1-2-4-7/h7H,1-6H2,(H,10,11)(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.89761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.215 g/mol  logS: -0.73916  SlogP: -0.4247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634795  Sterimol/B1: 2.62518  Sterimol/B2: 2.6427  Sterimol/B3: 3.29559
  Sterimol/B4: 4.33935  Sterimol/L: 13.7516 
 
 Surface and Volume Properties
  Accessible surface: 401.486  Positive charged surface: 270.659  Negative charged surface: 130.827  Volume: 178.75
  Hydrophobic surface: 259.047  Hydrophilic surface: 142.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02807897
PUBCHEM-ZINC01456910