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ENAMINE-ZINC05155701

 MMsINC code: MMs01592947
Type: Neutral
Formula: C18H16ClNO3
SMILES:   Clc1cc(cc(OC)c1OC)\C=C/1\c2c(N(C)C\1=O)cccc2
InChI:   InChI=1/C18H16ClNO3/c1-20-15-7-5-4-6-12(15)13(18(20)21)8-11-9-14(19)17(23-3)16(10-11)22-2/h4-10H,1-3H3/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.783 g/mol  logS: -4.72174  SlogP: 3.8742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858655  Sterimol/B1: 2.9153  Sterimol/B2: 3.41125  Sterimol/B3: 4.20328
  Sterimol/B4: 6.15569  Sterimol/L: 14.792 
 
 Surface and Volume Properties
  Accessible surface: 551.776  Positive charged surface: 363.807  Negative charged surface: 187.969  Volume: 301.25
  Hydrophobic surface: 495.697  Hydrophilic surface: 56.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.