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ENAMINE-ZINC00140770

MMsINC code: MMs01225343

Type: Neutral
Formula: C17H12ClNO3
SMILES:   Clc1ccccc1-c1noc(C)c1C(Oc1ccccc1)=O
InChI:   InChI=1/C17H12ClNO3/c1-11-15(17(20)21-12-7-3-2-4-8-12)16(19-22-11)13-9-5-6-10-14(13)18/h2-10H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.9512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.74 g/mol  logS: -5.58815  SlogP: 4.52262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847664  Sterimol/B1: 2.38682  Sterimol/B2: 2.91552  Sterimol/B3: 4.41134
  Sterimol/B4: 9.44265  Sterimol/L: 13.2509 
 
 Surface and Volume Properties
  Accessible surface: 525.856  Positive charged surface: 234.23  Negative charged surface: 291.627  Volume: 282.625
  Hydrophobic surface: 478.478  Hydrophilic surface: 47.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.