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PUBCHEM-ZINC05828723

 MMsINC code: MMs03404145
Type: Ionized
Formula: C9H16NO7-
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)/p-1/t4-,6+,7+,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=29.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.227 g/mol  logS: 1.14226  SlogP: -4.4841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103352  Sterimol/B1: 2.7015  Sterimol/B2: 3.68813  Sterimol/B3: 4.35366
  Sterimol/B4: 5.3021  Sterimol/L: 13.6114 
 
 Surface and Volume Properties
  Accessible surface: 435.643  Positive charged surface: 280.594  Negative charged surface: 155.049  Volume: 211
  Hydrophobic surface: 177.927  Hydrophilic surface: 257.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 2  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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MMs03404144
PUBCHEM-ZINC05828723