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CHEMBLOCK-ZINC04581213

 MMsINC code: MMs00559582
Type: Neutral
Formula: C19H20ClNO4
SMILES:   Clc1ccc(cc1)CC(=O)NC(CC(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C19H20ClNO4/c1-2-25-16-9-5-14(6-10-16)17(12-19(23)24)21-18(22)11-13-3-7-15(20)8-4-13/h3-10,17H,2,11-12H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.825 g/mol  logS: -4.35002  SlogP: 3.70887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600803  Sterimol/B1: 2.17416  Sterimol/B2: 3.28774  Sterimol/B3: 4.03855
  Sterimol/B4: 8.33189  Sterimol/L: 20.1313 
 
 Surface and Volume Properties
  Accessible surface: 643.049  Positive charged surface: 370.968  Negative charged surface: 272.08  Volume: 337.25
  Hydrophobic surface: 499.84  Hydrophilic surface: 143.209
 
 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


MMs00559583
CHEMBLOCK-ZINC04581213