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PUBCHEM-ZINC00382607

 MMsINC code: MMs02667991
Type: Neutral
Formula: C18H16N2O3
SMILES:   Oc1ccc(cc1)\C=C/1\NC(=O)N(Cc2cc(ccc2)C)C\1=O
InChI:   InChI=1/C18H16N2O3/c1-12-3-2-4-14(9-12)11-20-17(22)16(19-18(20)23)10-13-5-7-15(21)8-6-13/h2-10,21H,11H2,1H3,(H,19,23)/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -4.25363  SlogP: 3.05992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100147  Sterimol/B1: 2.28781  Sterimol/B2: 2.56336  Sterimol/B3: 5.40588
  Sterimol/B4: 6.35168  Sterimol/L: 16.2127 
 
 Surface and Volume Properties
  Accessible surface: 548.493  Positive charged surface: 315.593  Negative charged surface: 232.899  Volume: 293
  Hydrophobic surface: 403.931  Hydrophilic surface: 144.562
 
 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.