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PUBCHEM-ZINC00032037

 MMsINC code: MMs02627755
Type: Neutral
Formula: C18H19ClN2O2
SMILES:   Clc1ccccc1C(=O)N\N=C\c1cc(ccc1O)C(C)(C)C
InChI:   InChI=1/C18H19ClN2O2/c1-18(2,3)13-8-9-16(22)12(10-13)11-20-21-17(23)14-6-4-5-7-15(14)19/h4-11,22H,1-3H3,(H,21,23)/b20-11+

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Potential Energy
Epot(MMFF94)=120.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.815 g/mol  logS: -5.93007  SlogP: 4.107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218615  Sterimol/B1: 3.59034  Sterimol/B2: 3.65628  Sterimol/B3: 4.67359
  Sterimol/B4: 4.70589  Sterimol/L: 18.3373 
 
 Surface and Volume Properties
  Accessible surface: 592.29  Positive charged surface: 339.512  Negative charged surface: 252.778  Volume: 316.75
  Hydrophobic surface: 441.599  Hydrophilic surface: 150.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02627756
PUBCHEM-ZINC00032037