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NCID-ZINC05541937

 MMsINC code: MMs02472277
Type: Ionized
Formula: C8H14NO7-
SMILES:   O1C(CO)C(O)C(O)C(O)C1NCC(=O)[O-]
InChI:   InChI=1/C8H15NO7/c10-2-3-5(13)6(14)7(15)8(16-3)9-1-4(11)12/h3,5-10,13-15H,1-2H2,(H,11,12)/p-1/t3-,5-,6+,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=64.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.2 g/mol  logS: 1.02418  SlogP: -4.8742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138353  Sterimol/B1: 2.73393  Sterimol/B2: 3.06661  Sterimol/B3: 3.36423
  Sterimol/B4: 6.57655  Sterimol/L: 12.4941 
 
 Surface and Volume Properties
  Accessible surface: 410.631  Positive charged surface: 258.833  Negative charged surface: 151.798  Volume: 194.25
  Hydrophobic surface: 157.662  Hydrophilic surface: 252.969
 
 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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Parent related molecule:


MMs02472276
NCID-ZINC05541937