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PUBCHEM-ZINC04096141

 MMsINC code: MMs03089749
Type: Neutral
Formula: C11H19NO9
SMILES:   O1C(C(O)C(O)COC(=O)C)C(N)C(O)CC1(O)C(O)=O
InChI:   InChI=1/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=79.9556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.271 g/mol  logS: 0.56768  SlogP: -3.4784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776148  Sterimol/B1: 3.37176  Sterimol/B2: 3.51084  Sterimol/B3: 4.80088
  Sterimol/B4: 5.76337  Sterimol/L: 15.2218 
 
 Surface and Volume Properties
  Accessible surface: 521.456  Positive charged surface: 349.091  Negative charged surface: 172.365  Volume: 259.5
  Hydrophobic surface: 189.248  Hydrophilic surface: 332.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.