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PUBCHEM-ZINC01177354

 MMsINC code: MMs02783745
Type: Neutral
Formula: C20H20ClNO4
SMILES:   Clc1ccc(cc1)\C=C(/NC(=O)c1ccc(OCC(C)C)cc1)\C(O)=O
InChI:   InChI=1/C20H20ClNO4/c1-13(2)12-26-17-9-5-15(6-10-17)19(23)22-18(20(24)25)11-14-3-7-16(21)8-4-14/h3-11,13H,12H2,1-2H3,(H,22,23)(H,24,25)/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.836 g/mol  logS: -5.38154  SlogP: 4.2303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020612  Sterimol/B1: 2.40141  Sterimol/B2: 4.04346  Sterimol/B3: 4.21126
  Sterimol/B4: 4.54006  Sterimol/L: 21.7028 
 
 Surface and Volume Properties
  Accessible surface: 648.024  Positive charged surface: 350.782  Negative charged surface: 297.241  Volume: 348.25
  Hydrophobic surface: 502.694  Hydrophilic surface: 145.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs02783746
PUBCHEM-ZINC01177354