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OTAVA-ZINC04226608

 MMsINC code: MMs02583216
Type: Neutral
Formula: C18H14N2O4
SMILES:   OC(=O)c1c2nc(cc(Nc3ccc(cc3)C(O)=O)c2ccc1)C
InChI:   InChI=1/C18H14N2O4/c1-10-9-15(20-12-7-5-11(6-8-12)17(21)22)13-3-2-4-14(18(23)24)16(13)19-10/h2-9H,1H3,(H,19,20)(H,21,22)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.32 g/mol  logS: -3.84593  SlogP: 3.68322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278372  Sterimol/B1: 1.98156  Sterimol/B2: 2.34133  Sterimol/B3: 3.43467
  Sterimol/B4: 8.26563  Sterimol/L: 17.0493 
 
 Surface and Volume Properties
  Accessible surface: 544.233  Positive charged surface: 315.437  Negative charged surface: 223.697  Volume: 292
  Hydrophobic surface: 338.239  Hydrophilic surface: 205.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02583217
OTAVA-ZINC04226608