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ENAMINE-ZINC03887797

 MMsINC code: MMs01528953
Type: Ionized
Formula: C8H11N2O4-
SMILES:   O=C1N(CC(=O)[O-])C(=O)NC1(CC)C
InChI:   InChI=1/C8H12N2O4/c1-3-8(2)6(13)10(4-5(11)12)7(14)9-8/h3-4H2,1-2H3,(H,9,14)(H,11,12)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.03959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.186 g/mol  logS: -1.14697  SlogP: -1.5432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197449  Sterimol/B1: 2.69348  Sterimol/B2: 3.88564  Sterimol/B3: 4.10619
  Sterimol/B4: 5.1746  Sterimol/L: 11.6693 
 
 Surface and Volume Properties
  Accessible surface: 375.011  Positive charged surface: 211.729  Negative charged surface: 163.282  Volume: 177.125
  Hydrophobic surface: 164.842  Hydrophilic surface: 210.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01528952
ENAMINE-ZINC03887797