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IBS-ZINC02216454

 MMsINC code: MMs01805720
Type: Neutral
Formula: C27H24ClN3O4
SMILES:   Clc1cc(-c2[nH]nc3c2C(N(CCc2ccc(OC)cc2)C3=O)c2cc(O)ccc2)c(O)c
c1C
InChI:   InChI=1/C27H24ClN3O4/c1-15-12-22(33)20(14-21(15)28)24-23-25(30-29-24)27(34)31(26(23)17-4-3-5-18(32)13-17)11-10-16-6-8-19(35-2)9-7-16/h3-9,12-14,26,32-33H,10-11H2,1-2H3,(H,29,30)/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=148.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.959 g/mol  logS: -6.35007  SlogP: 5.34169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114847  Sterimol/B1: 2.97184  Sterimol/B2: 3.60682  Sterimol/B3: 7.42731
  Sterimol/B4: 7.89173  Sterimol/L: 19.9472 
 
 Surface and Volume Properties
  Accessible surface: 753.404  Positive charged surface: 438.113  Negative charged surface: 315.292  Volume: 450.25
  Hydrophobic surface: 557.921  Hydrophilic surface: 195.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.