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PUBCHEM-ZINC03065924

 MMsINC code: MMs02988648
Type: Neutral
Formula: C14H11ClN2O4
SMILES:   Clc1ccc(cc1)\C=N\NC(=O)c1cc(O)c(O)c(O)c1
InChI:   InChI=1/C14H11ClN2O4/c15-10-3-1-8(2-4-10)7-16-17-14(21)9-5-11(18)13(20)12(19)6-9/h1-7,18-20H,(H,17,21)/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.705 g/mol  logS: -3.18659  SlogP: 2.2207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00270335  Sterimol/B1: 2.16576  Sterimol/B2: 2.31355  Sterimol/B3: 3.01842
  Sterimol/B4: 5.28531  Sterimol/L: 18.247 
 
 Surface and Volume Properties
  Accessible surface: 532.892  Positive charged surface: 272.763  Negative charged surface: 260.129  Volume: 260.625
  Hydrophobic surface: 316.176  Hydrophilic surface: 216.716
 
 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: no related molecules available.