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NCID-ZINC04683167

 MMsINC code: MMs02392821
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)=80.99 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: 0.08967  Sterimol/B1: 3.27124  Sterimol/B2: 3.85096  Sterimol/B3: 4.11157
  Sterimol/B4: 4.56241  Sterimol/L: 14.3219 
 
 Surface and Volume Properties
  Accessible surface: 447.8  Positive charged surface: 326.645  Negative charged surface: 121.155  Volume: 207.625
  Hydrophobic surface: 172.292  Hydrophilic surface: 275.508
 
 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.