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NCID-ZINC05842767

 MMsINC code: MMs02506010
Type: Neutral
Formula: C18H13ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)N1N=C(C)\C(=C/c2cc(O)ccc2)\C1=O
InChI:   InChI=1/C18H13ClN2O3/c1-11-16(10-12-3-2-4-15(22)9-12)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10,22H,1H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.766 g/mol  logS: -5.16222  SlogP: 3.4875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402091  Sterimol/B1: 2.34459  Sterimol/B2: 3.63064  Sterimol/B3: 4.36964
  Sterimol/B4: 6.12852  Sterimol/L: 16.563 
 
 Surface and Volume Properties
  Accessible surface: 557.284  Positive charged surface: 265.387  Negative charged surface: 291.897  Volume: 301.125
  Hydrophobic surface: 416.777  Hydrophilic surface: 140.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.