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CHEMBLOCK-ZINC00226584

 MMsINC code: MMs00503209
Type: Neutral
Formula: C14H10ClNO4
SMILES:   Clc1cc(\N=C\c2cc(ccc2O)C(O)=O)c(O)cc1
InChI:   InChI=1/C14H10ClNO4/c15-10-2-4-13(18)11(6-10)16-7-9-5-8(14(19)20)1-3-12(9)17/h1-7,17-18H,(H,19,20)/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.69 g/mol  logS: -3.28941  SlogP: 3.2  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382244  Sterimol/B1: 3.30859  Sterimol/B2: 3.36174  Sterimol/B3: 3.37851
  Sterimol/B4: 5.92503  Sterimol/L: 15.5461 
 
 Surface and Volume Properties
  Accessible surface: 501.059  Positive charged surface: 260.918  Negative charged surface: 240.14  Volume: 248.625
  Hydrophobic surface: 313.556  Hydrophilic surface: 187.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00503210
CHEMBLOCK-ZINC00226584