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NCID-ZINC01565829

 MMsINC code: MMs02227301
Type: Neutral
Formula: C15H22O7
SMILES:   O1C(C2OC(O)C=CC2=O)C(OC1(C)C)C1OC(OC1)(C)C
InChI:   InChI=1/C15H22O7/c1-14(2)18-7-9(20-14)12-13(22-15(3,4)21-12)11-8(16)5-6-10(17)19-11/h5-6,9-13,17H,7H2,1-4H3/t9-,10+,11-,12+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=65.3947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.334 g/mol  logS: -2.68638  SlogP: 0.5005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188262  Sterimol/B1: 4.32323  Sterimol/B2: 4.48993  Sterimol/B3: 4.78111
  Sterimol/B4: 5.30647  Sterimol/L: 13.941 
 
 Surface and Volume Properties
  Accessible surface: 541.994  Positive charged surface: 360.809  Negative charged surface: 181.185  Volume: 290.75
  Hydrophobic surface: 337.158  Hydrophilic surface: 204.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.