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PUBCHEM-ZINC06211520

 MMsINC code: MMs03616418
Type: Neutral
Formula: C18H17Cl3N2O2
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)N\N=C(/C)\c1ccc(Cl)cc1
InChI:   InChI=1/C18H17Cl3N2O2/c1-12(13-4-6-14(19)7-5-13)22-23-18(24)3-2-10-25-17-9-8-15(20)11-16(17)21/h4-9,11H,2-3,10H2,1H3,(H,23,24)/b22-12-

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Potential Energy
Epot(MMFF94)=102.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.705 g/mol  logS: -6.20769  SlogP: 5.3462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170712  Sterimol/B1: 2.42973  Sterimol/B2: 2.73812  Sterimol/B3: 3.0293
  Sterimol/B4: 8.89377  Sterimol/L: 19.2332 
 
 Surface and Volume Properties
  Accessible surface: 669.086  Positive charged surface: 297.586  Negative charged surface: 371.5  Volume: 350
  Hydrophobic surface: 609.344  Hydrophilic surface: 59.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.