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NCID-ZINC05810967

 MMsINC code: MMs02500470
Type: Neutral
Formula: C13H12N2O4
SMILES:   O(C)c1cc(ccc1)C1CC12C(=O)NC(=O)NC2=O
InChI:   InChI=1/C13H12N2O4/c1-19-8-4-2-3-7(5-8)9-6-13(9)10(16)14-12(18)15-11(13)17/h2-5,9H,6H2,1H3,(H2,14,15,16,17,18)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -2.26375  SlogP: 0.5349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165706  Sterimol/B1: 3.15409  Sterimol/B2: 3.38635  Sterimol/B3: 4.30055
  Sterimol/B4: 5.11727  Sterimol/L: 13.0867 
 
 Surface and Volume Properties
  Accessible surface: 446.787  Positive charged surface: 278.463  Negative charged surface: 168.042  Volume: 228
  Hydrophobic surface: 245.611  Hydrophilic surface: 201.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.