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PUBCHEM-ZINC02004357

 MMsINC code: MMs02845171
Type: Neutral
Formula: C12H14N2O4
SMILES:   o1cccc1CC1(C(C)C)C(=O)NC(=O)NC1=O
InChI:   InChI=1/C12H14N2O4/c1-7(2)12(6-8-4-3-5-18-8)9(15)13-11(17)14-10(12)16/h3-5,7H,6H2,1-2H3,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.25103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -3.09742  SlogP: 0.83047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270351  Sterimol/B1: 3.92343  Sterimol/B2: 4.1388  Sterimol/B3: 4.49681
  Sterimol/B4: 4.71482  Sterimol/L: 11.7085 
 
 Surface and Volume Properties
  Accessible surface: 411.457  Positive charged surface: 223.972  Negative charged surface: 187.485  Volume: 221.5
  Hydrophobic surface: 234.486  Hydrophilic surface: 176.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.