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COMGENEX-ZINC04587098

 MMsINC code: MMs01149328
Type: Neutral
Formula: C18H16ClNO3
SMILES:   Clc1ccc(cc1)\C=C\1/CCCC/C/1=N\OC(=O)c1occc1
InChI:   InChI=1/C18H16ClNO3/c19-15-9-7-13(8-10-15)12-14-4-1-2-5-16(14)20-23-18(21)17-6-3-11-22-17/h3,6-12H,1-2,4-5H2/b14-12+,20-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.783 g/mol  logS: -5.61196  SlogP: 5.1034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499146  Sterimol/B1: 3.08983  Sterimol/B2: 3.35742  Sterimol/B3: 3.7877
  Sterimol/B4: 6.78513  Sterimol/L: 18.8296 
 
 Surface and Volume Properties
  Accessible surface: 589.172  Positive charged surface: 299.892  Negative charged surface: 289.28  Volume: 303
  Hydrophobic surface: 525.024  Hydrophilic surface: 64.148
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.