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NCID-ZINC04683169

 MMsINC code: MMs02392823
Type: Neutral
Formula: C8H17NO7
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)NCCO
InChI:   InChI=1/C8H17NO7/c10-2-1-9-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,10-15H,1-3H2,(H,9,16)/t4-,5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=77.2313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.224 g/mol  logS: 1.45213  SlogP: -4.4692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808159  Sterimol/B1: 3.31053  Sterimol/B2: 3.7583  Sterimol/B3: 4.27249
  Sterimol/B4: 4.58036  Sterimol/L: 14.2025 
 
 Surface and Volume Properties
  Accessible surface: 445.027  Positive charged surface: 328.578  Negative charged surface: 116.449  Volume: 208.75
  Hydrophobic surface: 173.355  Hydrophilic surface: 271.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.