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ENAMINE-ZINC04978098

 MMsINC code: MMs01571046
Type: Neutral
Formula: C20H18ClNO4
SMILES:   Clc1ccc(cc1)COc1ccccc1C(OCc1c(noc1C)C)=O
InChI:   InChI=1/C20H18ClNO4/c1-13-18(14(2)26-22-13)12-25-20(23)17-5-3-4-6-19(17)24-11-15-7-9-16(21)10-8-15/h3-10H,11-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=90.8717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.82 g/mol  logS: -5.36021  SlogP: 5.41364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138792  Sterimol/B1: 2.06251  Sterimol/B2: 5.24814  Sterimol/B3: 7.16277
  Sterimol/B4: 7.78376  Sterimol/L: 16.5382 
 
 Surface and Volume Properties
  Accessible surface: 648.118  Positive charged surface: 334.571  Negative charged surface: 313.547  Volume: 343.25
  Hydrophobic surface: 585.705  Hydrophilic surface: 62.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.