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PUBCHEM-ZINC05828726

 MMsINC code: MMs03404148
Type: Neutral
Formula: C9H17NO7
SMILES:   O1C(CO)C(O)C(O)C(O)C1NCCC(O)=O
InChI:   InChI=1/C9H17NO7/c11-3-4-6(14)7(15)8(16)9(17-4)10-2-1-5(12)13/h4,6-11,14-16H,1-3H2,(H,12,13)/t4-,6+,7+,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=50.1649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.235 g/mol  logS: 1.40271  SlogP: -3.1494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797709  Sterimol/B1: 2.48297  Sterimol/B2: 3.72231  Sterimol/B3: 4.72906
  Sterimol/B4: 5.77761  Sterimol/L: 13.4066 
 
 Surface and Volume Properties
  Accessible surface: 458.908  Positive charged surface: 337.423  Negative charged surface: 121.485  Volume: 216
  Hydrophobic surface: 176.777  Hydrophilic surface: 282.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03404149
PUBCHEM-ZINC05828726