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NCID-ZINC05496022

 MMsINC code: MMs02467466
Type: Neutral
Formula: C8H15NO7
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC(=O)N
InChI:   InChI=1/C8H15NO7/c9-4(11)2-15-8-7(14)6(13)5(12)3(1-10)16-8/h3,5-8,10,12-14H,1-2H2,(H2,9,11)/t3-,5-,6+,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=74.7488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.208 g/mol  logS: 0.62621  SlogP: -3.7118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860692  Sterimol/B1: 2.88656  Sterimol/B2: 3.19424  Sterimol/B3: 3.36004
  Sterimol/B4: 6.95378  Sterimol/L: 12.9872 
 
 Surface and Volume Properties
  Accessible surface: 431.403  Positive charged surface: 326.292  Negative charged surface: 105.111  Volume: 199.375
  Hydrophobic surface: 141.456  Hydrophilic surface: 289.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.