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PUBCHEM-ZINC05113400

 MMsINC code: MMs03201661
Type: Ionized
Formula: C10H17N3O6-2
SMILES:   O=C([O-])CNCC[NH+](CCNCC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C10H19N3O6/c14-8(15)5-11-1-3-13(7-10(18)19)4-2-12-6-9(16)17/h11-12H,1-7H2,(H,14,15)(H,16,17)(H,18,19)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.261 g/mol  logS: 0.23321  SlogP: -7.6998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079791  Sterimol/B1: 3.37117  Sterimol/B2: 3.71146  Sterimol/B3: 5.17533
  Sterimol/B4: 6.26974  Sterimol/L: 15.087 
 
 Surface and Volume Properties
  Accessible surface: 513.041  Positive charged surface: 298.619  Negative charged surface: 214.422  Volume: 245.875
  Hydrophobic surface: 206.728  Hydrophilic surface: 306.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 6  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: 0
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Parent related molecule:


MMs03201660
PUBCHEM-ZINC05113400