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IBS-ZINC02324029

 MMsINC code: MMs01832376
Type: Neutral
Formula: C20H17ClN2O3
SMILES:   Clc1ccc(N2NC(=C)\C(=C/c3ccc(cc3)CC)\C2=O)cc1C(O)=O
InChI:   InChI=1/C20H17ClN2O3/c1-3-13-4-6-14(7-5-13)10-16-12(2)22-23(19(16)24)15-8-9-18(21)17(11-15)20(25)26/h4-11,22H,2-3H2,1H3,(H,25,26)/b16-10+

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Potential Energy
Epot(MMFF94)=132.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.82 g/mol  logS: -5.86503  SlogP: 4.04907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025898  Sterimol/B1: 2.46821  Sterimol/B2: 4.21252  Sterimol/B3: 4.66907
  Sterimol/B4: 4.69201  Sterimol/L: 19.6836 
 
 Surface and Volume Properties
  Accessible surface: 611.891  Positive charged surface: 327.331  Negative charged surface: 284.56  Volume: 334.75
  Hydrophobic surface: 423.306  Hydrophilic surface: 188.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01832377
IBS-ZINC02324029