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ENAMINE-ZINC03556343

 MMsINC code: MMs01506599
Type: Neutral
Formula: C18H14ClNO3
SMILES:   Clc1ccc(cc1OC(=O)c1c(noc1C)-c1ccccc1)C
InChI:   InChI=1/C18H14ClNO3/c1-11-8-9-14(19)15(10-11)22-18(21)16-12(2)23-20-17(16)13-6-4-3-5-7-13/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.767 g/mol  logS: -6.06207  SlogP: 4.83104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339102  Sterimol/B1: 2.66266  Sterimol/B2: 3.2039  Sterimol/B3: 3.75562
  Sterimol/B4: 8.79766  Sterimol/L: 13.12 
 
 Surface and Volume Properties
  Accessible surface: 535.917  Positive charged surface: 237.448  Negative charged surface: 298.469  Volume: 299.375
  Hydrophobic surface: 477.224  Hydrophilic surface: 58.693
 
 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.