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NCID-ZINC01679722

 MMsINC code: MMs02314267
Type: Ionized
Formula: C11H13N2O4-
SMILES:   O=C1NC(=O)N(C=C1C(=O)[O-])C1CCCCC1
InChI:   InChI=1/C11H14N2O4/c14-9-8(10(15)16)6-13(11(17)12-9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,15,16)(H,12,14,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.235 g/mol  logS: -2.04408  SlogP: -0.4953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147808  Sterimol/B1: 3.47505  Sterimol/B2: 3.63851  Sterimol/B3: 3.65033
  Sterimol/B4: 4.98  Sterimol/L: 12.7478 
 
 Surface and Volume Properties
  Accessible surface: 423.82  Positive charged surface: 251.295  Negative charged surface: 172.524  Volume: 211.75
  Hydrophobic surface: 223.411  Hydrophilic surface: 200.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02314266
NCID-ZINC01679722