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NCID-ZINC01705078

 MMsINC code: MMs02333711
Type: Neutral
Formula: C18H18Cl2N2O3
SMILES:   ClCCN(CCCl)c1ccc(cc1)\C=N\c1cc(O)c(cc1)C(O)=O
InChI:   InChI=1/C18H18Cl2N2O3/c19-7-9-22(10-8-20)15-4-1-13(2-5-15)12-21-14-3-6-16(18(24)25)17(23)11-14/h1-6,11-12,23H,7-10H2,(H,24,25)/b21-12+

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Potential Energy
Epot(MMFF94)=96.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.259 g/mol  logS: -4.37504  SlogP: 4.125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0224834  Sterimol/B1: 2.18149  Sterimol/B2: 3.66009  Sterimol/B3: 3.99652
  Sterimol/B4: 7.17238  Sterimol/L: 19.0654 
 
 Surface and Volume Properties
  Accessible surface: 646.984  Positive charged surface: 340.297  Negative charged surface: 306.687  Volume: 338.875
  Hydrophobic surface: 344.04  Hydrophilic surface: 302.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02333712
NCID-ZINC01705078