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PUBCHEM-ZINC02034405

 MMsINC code: MMs02860601
Type: Neutral
Formula: C12H14N2O3
SMILES:   O(CCNC(=O)\C=C\c1ccccc1)C(=O)N
InChI:   InChI=1/C12H14N2O3/c13-12(16)17-9-8-14-11(15)7-6-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,13,16)(H,14,15)/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -2.39221  SlogP: 0.9113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264524  Sterimol/B1: 2.92644  Sterimol/B2: 3.05045  Sterimol/B3: 3.12648
  Sterimol/B4: 5.4995  Sterimol/L: 15.7721 
 
 Surface and Volume Properties
  Accessible surface: 491.698  Positive charged surface: 299.292  Negative charged surface: 192.405  Volume: 225.75
  Hydrophobic surface: 319.351  Hydrophilic surface: 172.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.