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IBS-ZINC05342724

 MMsINC code: MMs01940328
Type: Neutral
Formula: C21H19ClFN3O3
SMILES:   Clc1cc(-c2n[nH]c3c2C(N(CCCO)C3=O)c2ccccc2F)c(O)cc1C
InChI:   InChI=1/C21H19ClFN3O3/c1-11-9-16(28)13(10-14(11)22)18-17-19(25-24-18)21(29)26(7-4-8-27)20(17)12-5-2-3-6-15(12)23/h2-3,5-6,9-10,20,27-28H,4,7-8H2,1H3,(H,24,25)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=97.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.852 g/mol  logS: -5.12648  SlogP: 3.90632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976066  Sterimol/B1: 3.05682  Sterimol/B2: 3.55805  Sterimol/B3: 5.29471
  Sterimol/B4: 7.59652  Sterimol/L: 16.3674 
 
 Surface and Volume Properties
  Accessible surface: 610.225  Positive charged surface: 358.922  Negative charged surface: 251.303  Volume: 363.375
  Hydrophobic surface: 413.375  Hydrophilic surface: 196.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.