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NANOSIN-ZINC01504472

 MMsINC code: MMs02194567
Type: Neutral
Formula: C17H12ClNO4
SMILES:   Clc1cc(-c2onc(c2)-c2cc3OCCOc3cc2)c(O)cc1
InChI:   InChI=1/C17H12ClNO4/c18-11-2-3-14(20)12(8-11)16-9-13(19-23-16)10-1-4-15-17(7-10)22-6-5-21-15/h1-4,7-9,20H,5-6H2

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Potential Energy
Epot(MMFF94)=90.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.739 g/mol  logS: -5.44353  SlogP: 4.1388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183275  Sterimol/B1: 2.27701  Sterimol/B2: 3.47945  Sterimol/B3: 3.5884
  Sterimol/B4: 5.59049  Sterimol/L: 17.7007 
 
 Surface and Volume Properties
  Accessible surface: 542.776  Positive charged surface: 294.903  Negative charged surface: 247.872  Volume: 284.625
  Hydrophobic surface: 451.778  Hydrophilic surface: 90.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.