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NCID-ZINC05700018

 MMsINC code: MMs02486491
Type: Neutral
Formula: C8H17NO4
SMILES:   O1C(C)C(O)C(N(C)C)C(O)C1O
InChI:   InChI=1/C8H17NO4/c1-4-6(10)5(9(2)3)7(11)8(12)13-4/h4-8,10-12H,1-3H3/t4-,5+,6+,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.227 g/mol  logS: 0.61977  SlogP: -1.6245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182756  Sterimol/B1: 2.48942  Sterimol/B2: 3.02873  Sterimol/B3: 3.40012
  Sterimol/B4: 6.34244  Sterimol/L: 10.7261 
 
 Surface and Volume Properties
  Accessible surface: 379.669  Positive charged surface: 317.331  Negative charged surface: 62.3378  Volume: 182.125
  Hydrophobic surface: 235.564  Hydrophilic surface: 144.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02486492
NCID-ZINC05700018