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PUBCHEM-ZINC06018991

 MMsINC code: MMs03494517
Type: Neutral
Formula: C20H17ClNO4+
SMILES:   Clc1[n+]2c(-c3c(CC2)cc2OCOc2c3)cc2c1c(OC)c(OC)cc2
InChI:   InChI=1/C20H17ClNO4/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-22(14)20(21)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.812 g/mol  logS: -5.5547  SlogP: 4.01607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198911  Sterimol/B1: 2.81124  Sterimol/B2: 2.87618  Sterimol/B3: 3.07596
  Sterimol/B4: 6.7508  Sterimol/L: 17.4581 
 
 Surface and Volume Properties
  Accessible surface: 570.037  Positive charged surface: 393.289  Negative charged surface: 162.573  Volume: 324.125
  Hydrophobic surface: 486.858  Hydrophilic surface: 83.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.