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NCID-ZINC05541939

 MMsINC code: MMs02472280
Type: Neutral
Formula: C8H15NO7
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)/t3-,5+,6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=83.7665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.208 g/mol  logS: 1.28463  SlogP: -3.5395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183717  Sterimol/B1: 3.27078  Sterimol/B2: 3.37415  Sterimol/B3: 3.60914
  Sterimol/B4: 6.66537  Sterimol/L: 11.626 
 
 Surface and Volume Properties
  Accessible surface: 418.579  Positive charged surface: 307.976  Negative charged surface: 110.603  Volume: 196.5
  Hydrophobic surface: 145.757  Hydrophilic surface: 272.822
 
 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: 0
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Ions/Tautomers related molecules


MMs02472281
NCID-ZINC05541939