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NCID-ZINC05440622

 MMsINC code: MMs02463316
Type: Neutral
Formula: C17H22O7
SMILES:   O1CC(OC(=O)CC(C)C)(C=2C(C(=CC=2)C=O)C1O)COC(=O)C
InChI:   InChI=1/C17H22O7/c1-10(2)6-14(20)24-17(8-22-11(3)19)9-23-16(21)15-12(7-18)4-5-13(15)17/h4-5,7,10,15-16,21H,6,8-9H2,1-3H3/t15-,16+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=84.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.356 g/mol  logS: -2.59217  SlogP: 0.9077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151909  Sterimol/B1: 3.79856  Sterimol/B2: 3.92574  Sterimol/B3: 4.64621
  Sterimol/B4: 8.97231  Sterimol/L: 13.6629 
 
 Surface and Volume Properties
  Accessible surface: 573.341  Positive charged surface: 393.75  Negative charged surface: 179.591  Volume: 313.25
  Hydrophobic surface: 379.922  Hydrophilic surface: 193.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.