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NCID-ZINC01673591

 MMsINC code: MMs02309434
Type: Ionized
Formula: C6H10NO4-
SMILES:   O=C([O-])CC[NH2+]CCC(=O)[O-]
InChI:   InChI=1/C6H11NO4/c8-5(9)1-3-7-4-2-6(10)11/h7H,1-4H2,(H,8,9)(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-39.2328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.149 g/mol  logS: 0.39049  SlogP: -4.1702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533802  Sterimol/B1: 2.13049  Sterimol/B2: 2.38283  Sterimol/B3: 2.38286
  Sterimol/B4: 3.80949  Sterimol/L: 13.1442 
 
 Surface and Volume Properties
  Accessible surface: 346.774  Positive charged surface: 200.073  Negative charged surface: 146.701  Volume: 140.75
  Hydrophobic surface: 124.272  Hydrophilic surface: 222.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs02309433
NCID-ZINC01673591