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ENAMINE-ZINC04950797

 MMsINC code: MMs01569724
Type: Neutral
Formula: C17H25NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCC=C
InChI:   InChI=1/C17H25NO9/c1-6-7-23-17-14(18-9(2)19)16(26-12(5)22)15(25-11(4)21)13(27-17)8-24-10(3)20/h6,13-17H,1,7-8H2,2-5H3,(H,18,19)/t13-,14+,15+,16+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=63.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.385 g/mol  logS: -1.82814  SlogP: -0.1549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.662747  Sterimol/B1: 2.8456  Sterimol/B2: 4.8727  Sterimol/B3: 7.27235
  Sterimol/B4: 9.01959  Sterimol/L: 12.6485 
 
 Surface and Volume Properties
  Accessible surface: 672.692  Positive charged surface: 410.672  Negative charged surface: 262.02  Volume: 352
  Hydrophobic surface: 458.36  Hydrophilic surface: 214.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.