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PUBCHEM-ZINC01846756

 MMsINC code: MMs02824276
Type: Neutral
Formula: C20H18ClNO4
SMILES:   Clc1ccc(cc1)C(=O)Cn1c2c(cc(OC)cc2)c(CC(O)=O)c1C
InChI:   InChI=1/C20H18ClNO4/c1-12-16(10-20(24)25)17-9-15(26-2)7-8-18(17)22(12)11-19(23)13-3-5-14(21)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.82 g/mol  logS: -4.79697  SlogP: 4.38809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752179  Sterimol/B1: 2.89848  Sterimol/B2: 3.67683  Sterimol/B3: 3.79349
  Sterimol/B4: 9.21919  Sterimol/L: 16.7945 
 
 Surface and Volume Properties
  Accessible surface: 619.711  Positive charged surface: 338.726  Negative charged surface: 277.375  Volume: 341.125
  Hydrophobic surface: 498.341  Hydrophilic surface: 121.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02824277
PUBCHEM-ZINC01846756