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NCID-ZINC05541939

 MMsINC code: MMs02472281
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+/m0/s1

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Potential Energy
Epot(MMFF94)=70.2252 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: 0.259055  Sterimol/B1: 2.72444  Sterimol/B2: 3.51943  Sterimol/B3: 3.65081
  Sterimol/B4: 7.07486  Sterimol/L: 11.2556 
 
 Surface and Volume Properties
  Accessible surface: 390.585  Positive charged surface: 240.339  Negative charged surface: 150.246  Volume: 194.75
  Hydrophobic surface: 153.92  Hydrophilic surface: 236.665
 
 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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MMs02472280
NCID-ZINC05541939