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ENAMINE-ZINC04204988

 MMsINC code: MMs01533492
Type: Neutral
Formula: C11H8ClNO4
SMILES:   Clc1cc2N\C(=C/C(OC)=O)\C(Oc2cc1)=O
InChI:   InChI=1/C11H8ClNO4/c1-16-10(14)5-8-11(15)17-9-3-2-6(12)4-7(9)13-8/h2-5,13H,1H3/b8-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.641 g/mol  logS: -3.80191  SlogP: 1.7278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267442  Sterimol/B1: 2.22032  Sterimol/B2: 2.97333  Sterimol/B3: 4.31937
  Sterimol/B4: 6.03142  Sterimol/L: 13.9067 
 
 Surface and Volume Properties
  Accessible surface: 435.185  Positive charged surface: 229.072  Negative charged surface: 206.113  Volume: 210
  Hydrophobic surface: 327.331  Hydrophilic surface: 107.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.