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PUBCHEM-ZINC02573016

 MMsINC code: MMs02903252
Type: Ionized
Formula: C13H9ClNO2-
SMILES:   Cl\C(=C\C=C(\C#N)/C(=O)[O-])\c1ccc(cc1)C
InChI:   InChI=1/C13H10ClNO2/c1-9-2-4-10(5-3-9)12(14)7-6-11(8-15)13(16)17/h2-7H,1H3,(H,16,17)/p-1/b11-6-,12-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.673 g/mol  logS: -4.31808  SlogP: 1.7746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569191  Sterimol/B1: 3.44064  Sterimol/B2: 3.50545  Sterimol/B3: 3.64907
  Sterimol/B4: 5.26771  Sterimol/L: 15.4312 
 
 Surface and Volume Properties
  Accessible surface: 471.123  Positive charged surface: 186.853  Negative charged surface: 284.27  Volume: 227.75
  Hydrophobic surface: 311.606  Hydrophilic surface: 159.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02903251
PUBCHEM-ZINC02573016