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PUBCHEM-ZINC03870716

 MMsINC code: MMs03079825
Type: Ionized
Formula: C20H19ClNO6-
SMILES:   Clc1ccccc1-c1c(C(=O)[O-])c([n+](CC)c(C)c1C(OC(C)C)=O)C(=O)[O
-]
InChI:   InChI=1/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.826 g/mol  logS: -5.4464  SlogP: 1.18142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146978  Sterimol/B1: 3.76263  Sterimol/B2: 4.29173  Sterimol/B3: 4.74573
  Sterimol/B4: 7.12086  Sterimol/L: 13.4005 
 
 Surface and Volume Properties
  Accessible surface: 587.003  Positive charged surface: 303.278  Negative charged surface: 283.258  Volume: 360.125
  Hydrophobic surface: 374.002  Hydrophilic surface: 213.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03079824
PUBCHEM-ZINC03870716