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CHEMDIV-ZINC02031413

 MMsINC code: MMs00870018
Type: Neutral
Formula: C18H18ClNO4
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)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.798 g/mol  logS: -3.92381  SlogP: 3.0935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401821  Sterimol/B1: 2.40754  Sterimol/B2: 3.51438  Sterimol/B3: 3.59518
  Sterimol/B4: 7.16088  Sterimol/L: 19.7486 
 
 Surface and Volume Properties
  Accessible surface: 613.391  Positive charged surface: 326.838  Negative charged surface: 286.553  Volume: 320.125
  Hydrophobic surface: 475.433  Hydrophilic surface: 137.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00870019
CHEMDIV-ZINC02031413