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PUBCHEM-ZINC06481194

 MMsINC code: MMs03757583
Type: Neutral
Formula: C7H15NO4
SMILES:   OC1C(O)C(N(C)C1CO)CO
InChI:   InChI=1/C7H15NO4/c1-8-4(2-9)6(11)7(12)5(8)3-10/h4-7,9-12H,2-3H2,1H3/t4-,5-,6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.2 g/mol  logS: 1.17289  SlogP: -2.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222604  Sterimol/B1: 2.27017  Sterimol/B2: 2.30492  Sterimol/B3: 4.16847
  Sterimol/B4: 6.39902  Sterimol/L: 9.81828 
 
 Surface and Volume Properties
  Accessible surface: 358.787  Positive charged surface: 292.092  Negative charged surface: 66.6949  Volume: 166.125
  Hydrophobic surface: 175.886  Hydrophilic surface: 182.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03757584
PUBCHEM-ZINC06481194