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NCID-ZINC01661115

 MMsINC code: MMs02298274
Type: Neutral
Formula: C8H19NO3
SMILES:   OCC(N(CCO)CCO)(C)C
InChI:   InChI=1/C8H19NO3/c1-8(2,7-12)9(3-5-10)4-6-11/h10-12H,3-7H2,1-2H3

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Potential Energy
Epot(MMFF94)=93.7546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.244 g/mol  logS: 0.46477  SlogP: -0.9561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.480724  Sterimol/B1: 2.62394  Sterimol/B2: 2.65419  Sterimol/B3: 4.52043
  Sterimol/B4: 6.12339  Sterimol/L: 8.90444 
 
 Surface and Volume Properties
  Accessible surface: 369.612  Positive charged surface: 312.295  Negative charged surface: 57.3172  Volume: 183.25
  Hydrophobic surface: 221.051  Hydrophilic surface: 148.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02298275
NCID-ZINC01661115