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CHEMBRIDGE-ZINC00390704

 MMsINC code: MMs00612002
Type: Neutral
Formula: C16H13ClN2O3
SMILES:   Clc1ccc(Oc2cn[nH]c2-c2ccc(OC)cc2O)cc1
InChI:   InChI=1/C16H13ClN2O3/c1-21-12-6-7-13(14(20)8-12)16-15(9-18-19-16)22-11-4-2-10(17)3-5-11/h2-9,20H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.744 g/mol  logS: -4.42153  SlogP: 4.2366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108619  Sterimol/B1: 2.59659  Sterimol/B2: 3.51154  Sterimol/B3: 4.2115
  Sterimol/B4: 6.38221  Sterimol/L: 17.3364 
 
 Surface and Volume Properties
  Accessible surface: 553.611  Positive charged surface: 325.584  Negative charged surface: 228.027  Volume: 281.5
  Hydrophobic surface: 445.392  Hydrophilic surface: 108.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.