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NANOSIN-ZINC00178410

 MMsINC code: MMs02190301
Type: Neutral
Formula: C18H12ClNO2
SMILES:   Cl\C(=C/c1ccccc1)\C=C\1/N=C(OC/1=O)c1ccccc1
InChI:   InChI=1/C18H12ClNO2/c19-15(11-13-7-3-1-4-8-13)12-16-18(21)22-17(20-16)14-9-5-2-6-10-14/h1-12H/b15-11-,16-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.752 g/mol  logS: -6.39366  SlogP: 4.2627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136307  Sterimol/B1: 2.73983  Sterimol/B2: 2.80713  Sterimol/B3: 2.98389
  Sterimol/B4: 7.88527  Sterimol/L: 16.8468 
 
 Surface and Volume Properties
  Accessible surface: 535.141  Positive charged surface: 265.143  Negative charged surface: 269.998  Volume: 283.625
  Hydrophobic surface: 455.574  Hydrophilic surface: 79.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.