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IBS-ZINC06265611

 MMsINC code: MMs01957394
Type: Neutral
Formula: C19H18N2O5
SMILES:   O(c1c[nH]nc1-c1ccc(OC)cc1O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C19H18N2O5/c1-3-25-19(23)12-4-6-13(7-5-12)26-17-11-20-21-18(17)15-9-8-14(24-2)10-16(15)22/h4-11,22H,3H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=102.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.362 g/mol  logS: -4.39618  SlogP: 3.7599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372089  Sterimol/B1: 2.36903  Sterimol/B2: 4.06851  Sterimol/B3: 5.10382
  Sterimol/B4: 7.23239  Sterimol/L: 19.1664 
 
 Surface and Volume Properties
  Accessible surface: 629.761  Positive charged surface: 424.844  Negative charged surface: 204.918  Volume: 327.625
  Hydrophobic surface: 438.611  Hydrophilic surface: 191.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.