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NCID-ZINC05063307

 MMsINC code: MMs02435038
Type: Neutral
Formula: C8H15NO4
SMILES:   O1C2OC(OC2C(O)C1CN)(C)C
InChI:   InChI=1/C8H15NO4/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,10H,3,9H2,1-2H3/t4-,5-,6+,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.39607  SlogP: -0.8176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144662  Sterimol/B1: 1.97114  Sterimol/B2: 2.79313  Sterimol/B3: 3.8734
  Sterimol/B4: 6.19518  Sterimol/L: 10.7717 
 
 Surface and Volume Properties
  Accessible surface: 377.337  Positive charged surface: 280.957  Negative charged surface: 96.3795  Volume: 175.25
  Hydrophobic surface: 190.494  Hydrophilic surface: 186.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02435039
NCID-ZINC05063307