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ACROSORGANICS-ZINC02567986

MMsINC code: MMs00014525

Type: Ionized
Formula: C7H11N2O5-
SMILES:   O=C(NC(CCC(=O)[O-])C(=O)[O-])C[NH3+]
InChI:   InChI=1/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-1/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-10.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.174 g/mol  logS: -0.02635  SlogP: -5.0069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180749  Sterimol/B1: 3.50008  Sterimol/B2: 3.59387  Sterimol/B3: 3.61934
  Sterimol/B4: 4.69477  Sterimol/L: 10.6341 
 
 Surface and Volume Properties
  Accessible surface: 366.876  Positive charged surface: 216.406  Negative charged surface: 150.47  Volume: 171.5
  Hydrophobic surface: 107.765  Hydrophilic surface: 259.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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:


MMs00014524
ACROSORGANICS-ZINC02567986