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PUBCHEM-ZINC02952818

 MMsINC code: MMs02965870
Type: Neutral
Formula: C18H16ClN3O4
SMILES:   Clc1cc(NC(=O)C2=Cc3c(OC2=N)c(ncc3CO)C)c(OC)cc1
InChI:   InChI=1/C18H16ClN3O4/c1-9-16-12(10(8-23)7-21-9)6-13(17(20)26-16)18(24)22-14-5-11(19)3-4-15(14)25-2/h3-7,20,23H,8H2,1-2H3,(H,22,24)/b20-17-

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Potential Energy
Epot(MMFF94)=101.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.796 g/mol  logS: -4.58872  SlogP: 3.20249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172417  Sterimol/B1: 1.65772  Sterimol/B2: 2.36186  Sterimol/B3: 4.2822
  Sterimol/B4: 8.96851  Sterimol/L: 15.9393 
 
 Surface and Volume Properties
  Accessible surface: 606.792  Positive charged surface: 390.722  Negative charged surface: 216.07  Volume: 327.25
  Hydrophobic surface: 448.864  Hydrophilic surface: 157.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.