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PUBCHEM-ZINC04666890

 MMsINC code: MMs03150351
Type: Neutral
Formula: C16H21NO7
SMILES:   O1C(OC)C2C(ON=C2c2c(OC)cc(OC)cc2OC)C1OC
InChI:   InChI=1/C16H21NO7/c1-18-8-6-9(19-2)11(10(7-8)20-3)13-12-14(24-17-13)16(22-5)23-15(12)21-4/h6-7,12,14-16H,1-5H3/t12-,14-,15+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=121.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.344 g/mol  logS: -2.31202  SlogP: 1.4067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104136  Sterimol/B1: 3.73678  Sterimol/B2: 3.95069  Sterimol/B3: 4.33247
  Sterimol/B4: 7.83953  Sterimol/L: 16.3803 
 
 Surface and Volume Properties
  Accessible surface: 570.132  Positive charged surface: 479.845  Negative charged surface: 90.2861  Volume: 310.875
  Hydrophobic surface: 488.158  Hydrophilic surface: 81.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.