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ASINEX-ZINC00036961

 MMsINC code: MMs00061782
Type: Neutral
Formula: C14H16N2O4
SMILES:   Oc1cc(ccc1)C1NC(=O)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C14H16N2O4/c1-3-20-13(18)11-8(2)15-14(19)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -2.48282  SlogP: 1.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172362  Sterimol/B1: 2.7585  Sterimol/B2: 2.98544  Sterimol/B3: 4.10054
  Sterimol/B4: 7.29301  Sterimol/L: 11.4449 
 
 Surface and Volume Properties
  Accessible surface: 471.612  Positive charged surface: 293.274  Negative charged surface: 178.338  Volume: 254.125
  Hydrophobic surface: 293.195  Hydrophilic surface: 178.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.