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ASINEX-ZINC02132108

 MMsINC code: MMs00264097
Type: Neutral
Formula: C19H18ClN3O5
SMILES:   Clc1cccc(NC(=O)CCC(=O)NNC(=O)c2ccccc2C(O)=O)c1C
InChI:   InChI=1/C19H18ClN3O5/c1-11-14(20)7-4-8-15(11)21-16(24)9-10-17(25)22-23-18(26)12-5-2-3-6-13(12)19(27)28/h2-8H,9-10H2,1H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)

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Potential Energy
Epot(MMFF94)=98.1867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.822 g/mol  logS: -4.43993  SlogP: 2.52652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383591  Sterimol/B1: 2.36002  Sterimol/B2: 2.52458  Sterimol/B3: 4.9493
  Sterimol/B4: 6.07589  Sterimol/L: 21.5308 
 
 Surface and Volume Properties
  Accessible surface: 666.566  Positive charged surface: 367.122  Negative charged surface: 299.444  Volume: 352.75
  Hydrophobic surface: 457.36  Hydrophilic surface: 209.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00264098
ASINEX-ZINC02132108