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IBS-ZINC00499607

 MMsINC code: MMs01740555
Type: Neutral
Formula: C17H13NO3
SMILES:   o1nc(cc1-c1ccccc1)-c1cc2OCCOc2cc1
InChI:   InChI=1/C17H13NO3/c1-2-4-12(5-3-1)16-11-14(18-21-16)13-6-7-15-17(10-13)20-9-8-19-15/h1-7,10-11H,8-9H2

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Potential Energy
Epot(MMFF94)=84.7549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.295 g/mol  logS: -5.07119  SlogP: 3.7798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00675611  Sterimol/B1: 2.92494  Sterimol/B2: 2.93875  Sterimol/B3: 4.01109
  Sterimol/B4: 4.11319  Sterimol/L: 17.6955 
 
 Surface and Volume Properties
  Accessible surface: 513.429  Positive charged surface: 302.5  Negative charged surface: 210.929  Volume: 261.25
  Hydrophobic surface: 462.835  Hydrophilic surface: 50.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.