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CHEMBRIDGE-ZINC02294569

 MMsINC code: MMs00706403
Type: Neutral
Formula: C16H13NO4
SMILES:   O1c2cc(ccc2OC1)CN1C2C(C=CC=C2)C(=O)C1=O
InChI:   InChI=1/C16H13NO4/c18-15-11-3-1-2-4-12(11)17(16(15)19)8-10-5-6-13-14(7-10)21-9-20-13/h1-7,11-12H,8-9H2/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.283 g/mol  logS: -2.77727  SlogP: 1.7038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886266  Sterimol/B1: 2.39542  Sterimol/B2: 3.42549  Sterimol/B3: 4.00511
  Sterimol/B4: 6.42245  Sterimol/L: 15.0347 
 
 Surface and Volume Properties
  Accessible surface: 479.188  Positive charged surface: 286.544  Negative charged surface: 192.644  Volume: 255.125
  Hydrophobic surface: 311.822  Hydrophilic surface: 167.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.