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CHEMDIV-ZINC02031413

MMsINC code: MMs00870019

Type: Ionized
Formula: C18H17ClNO4-
SMILES:   Clc1ccc(OCC(=O)NCC(CC(=O)[O-])c2ccccc2)cc1
InChI:   InChI=1/C18H18ClNO4/c19-15-6-8-16(9-7-15)24-12-17(21)20-11-14(10-18(22)23)13-4-2-1-3-5-13/h1-9,14H,10-12H2,(H,20,21)(H,22,23)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.79 g/mol  logS: -4.18426  SlogP: 1.7588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392779  Sterimol/B1: 2.84449  Sterimol/B2: 3.17733  Sterimol/B3: 4.20605
  Sterimol/B4: 6.30307  Sterimol/L: 19.9481 
 
 Surface and Volume Properties
  Accessible surface: 624.392  Positive charged surface: 299.648  Negative charged surface: 324.744  Volume: 319.125
  Hydrophobic surface: 481.701  Hydrophilic surface: 142.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00870018
CHEMDIV-ZINC02031413