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IBS-ZINC05451848

 MMsINC code: MMs01948595
Type: Neutral
Formula: C18H17NO4
SMILES:   o1ncc(c1-c1ccc(OCC)cc1O)-c1ccc(OC)cc1
InChI:   InChI=1/C18H17NO4/c1-3-22-14-8-9-15(17(20)10-14)18-16(11-19-23-18)12-4-6-13(21-2)7-5-12/h4-11,20H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=98.9898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.337 g/mol  logS: -4.91881  SlogP: 4.1215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110655  Sterimol/B1: 3.23052  Sterimol/B2: 3.87546  Sterimol/B3: 4.44406
  Sterimol/B4: 8.3459  Sterimol/L: 13.5642 
 
 Surface and Volume Properties
  Accessible surface: 563.269  Positive charged surface: 385.176  Negative charged surface: 178.093  Volume: 296.625
  Hydrophobic surface: 451.091  Hydrophilic surface: 112.178
 
 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.