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OTAVA-ZINC01992924

 MMsINC code: MMs02579109
Type: Neutral
Formula: C20H20ClNO3
SMILES:   Clc1ccc(cc1)C=1Oc2c(cc(OCC)cc2)/C(=N\CC(O)C)/C=1
InChI:   InChI=1/C20H20ClNO3/c1-3-24-16-8-9-19-17(10-16)18(22-12-13(2)23)11-20(25-19)14-4-6-15(21)7-5-14/h4-11,13,23H,3,12H2,1-2H3/b22-18+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.837 g/mol  logS: -5.87981  SlogP: 4.3421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180085  Sterimol/B1: 2.94114  Sterimol/B2: 3.02911  Sterimol/B3: 6.45249
  Sterimol/B4: 6.65896  Sterimol/L: 18.2825 
 
 Surface and Volume Properties
  Accessible surface: 649.61  Positive charged surface: 376.313  Negative charged surface: 273.297  Volume: 340.125
  Hydrophobic surface: 539.38  Hydrophilic surface: 110.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02579110
OTAVA-ZINC01992924