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NCID-ZINC01641415

 MMsINC code: MMs02283395
Type: Neutral
Formula: C7H17NO2
SMILES:   OC(CN(CC(O)C)C)C
InChI:   InChI=1/C7H17NO2/c1-6(9)4-8(3)5-7(2)10/h6-7,9-10H,4-5H2,1-3H3/t6-,7+

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Potential Energy
Epot(MMFF94)=43.5577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.218 g/mol  logS: 0.26223  SlogP: -0.3202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136976  Sterimol/B1: 2.41297  Sterimol/B2: 3.44212  Sterimol/B3: 3.45693
  Sterimol/B4: 4.05109  Sterimol/L: 12.1184 
 
 Surface and Volume Properties
  Accessible surface: 367.475  Positive charged surface: 292.118  Negative charged surface: 75.3564  Volume: 162.5
  Hydrophobic surface: 236.378  Hydrophilic surface: 131.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02283396
NCID-ZINC01641415