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PUBCHEM-ZINC04578796

 MMsINC code: MMs03137266
Type: Neutral
Formula: C7H15NO7
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)NCO
InChI:   InChI=1/C7H15NO7/c9-1-3(11)4(12)5(13)6(14)7(15)8-2-10/h3-6,9-14H,1-2H2,(H,8,15)/t3-,4-,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=55.4287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.197 g/mol  logS: 1.74663  SlogP: -4.5117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866277  Sterimol/B1: 2.81066  Sterimol/B2: 3.37635  Sterimol/B3: 3.7095
  Sterimol/B4: 4.32276  Sterimol/L: 14.4179 
 
 Surface and Volume Properties
  Accessible surface: 416.138  Positive charged surface: 289.096  Negative charged surface: 127.042  Volume: 190.5
  Hydrophobic surface: 117.201  Hydrophilic surface: 298.937
 
 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.