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VITASM-ZINC04702434

MMsINC code: MMs03958361

Type: Neutral
Formula: C13H14N2O4
SMILES:   O(C)c1cc(ccc1O)\C=C\1/NC(=O)N(CC)C/1=O
InChI:   InChI=1/C13H14N2O4/c1-3-15-12(17)9(14-13(15)18)6-8-4-5-10(16)11(7-8)19-2/h4-7,16H,3H2,1-2H3,(H,14,18)/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.4476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -2.3894  SlogP: 1.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102245  Sterimol/B1: 2.06948  Sterimol/B2: 3.76948  Sterimol/B3: 4.84579
  Sterimol/B4: 4.86367  Sterimol/L: 13.77 
 
 Surface and Volume Properties
  Accessible surface: 478.664  Positive charged surface: 333.565  Negative charged surface: 145.098  Volume: 239.75
  Hydrophobic surface: 305.784  Hydrophilic surface: 172.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.