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ENAMINE-ZINC05193823

 MMsINC code: MMs01595585
Type: Neutral
Formula: C19H17NO4
SMILES:   o1nc(C)c(C(OCc2ccccc2Oc2ccccc2)=O)c1C
InChI:   InChI=1/C19H17NO4/c1-13-18(14(2)24-20-13)19(21)22-12-15-8-6-7-11-17(15)23-16-9-4-3-5-10-16/h3-11H,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=85.9968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -4.59035  SlogP: 4.70714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124495  Sterimol/B1: 2.07201  Sterimol/B2: 3.63031  Sterimol/B3: 5.8219
  Sterimol/B4: 7.23967  Sterimol/L: 17.2219 
 
 Surface and Volume Properties
  Accessible surface: 598.499  Positive charged surface: 323.38  Negative charged surface: 275.119  Volume: 309.75
  Hydrophobic surface: 543.188  Hydrophilic surface: 55.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.