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PUBCHEM-ZINC02750614

 MMsINC code: MMs02916588
Type: Ionized
Formula: C8H13N2O4-
SMILES:   O1CCN(NC(=O)CCC(=O)[O-])CC1
InChI:   InChI=1/C8H14N2O4/c11-7(1-2-8(12)13)9-10-3-5-14-6-4-10/h1-6H2,(H,9,11)(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.202 g/mol  logS: 0.15241  SlogP: -2.1201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800181  Sterimol/B1: 2.37551  Sterimol/B2: 2.98477  Sterimol/B3: 3.6801
  Sterimol/B4: 4.7998  Sterimol/L: 13.7037 
 
 Surface and Volume Properties
  Accessible surface: 409.227  Positive charged surface: 291.684  Negative charged surface: 117.543  Volume: 183.125
  Hydrophobic surface: 249.795  Hydrophilic surface: 159.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02916587
PUBCHEM-ZINC02750614