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NCID-ZINC05566731

 MMsINC code: MMs02475617
Type: Neutral
Formula: C17H25NO7
SMILES:   O1C2C3C(OCC1C(O)C2O)C(OCC1CCCCC1)C(=O)NC3=O
InChI:   InChI=1/C17H25NO7/c19-11-9-7-24-14-10(13(25-9)12(11)20)16(21)18-17(22)15(14)23-6-8-4-2-1-3-5-8/h8-15,19-20H,1-7H2,(H,18,21,22)/t9-,10-,11+,12+,13+,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=105.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.387 g/mol  logS: -2.55063  SlogP: -0.8875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119787  Sterimol/B1: 3.21325  Sterimol/B2: 3.79044  Sterimol/B3: 4.72921
  Sterimol/B4: 5.6578  Sterimol/L: 15.3987 
 
 Surface and Volume Properties
  Accessible surface: 565.924  Positive charged surface: 434.581  Negative charged surface: 131.343  Volume: 315.5
  Hydrophobic surface: 366.008  Hydrophilic surface: 199.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.