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ENAMINE-ZINC03887090

 MMsINC code: MMs01528378
Type: Ionized
Formula: C9H13N2O4-
SMILES:   O=C1N(CC(=O)[O-])C(=O)NC1(CC)CC
InChI:   InChI=1/C9H14N2O4/c1-3-9(4-2)7(14)11(5-6(12)13)8(15)10-9/h3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.60247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.213 g/mol  logS: -1.34874  SlogP: -1.1531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237205  Sterimol/B1: 2.51996  Sterimol/B2: 3.76748  Sterimol/B3: 4.17999
  Sterimol/B4: 6.77403  Sterimol/L: 11.1298 
 
 Surface and Volume Properties
  Accessible surface: 390.863  Positive charged surface: 229.701  Negative charged surface: 161.162  Volume: 193
  Hydrophobic surface: 194.572  Hydrophilic surface: 196.291
 
 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:


MMs01528377
ENAMINE-ZINC03887090