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NCID-ZINC01759053

 MMsINC code: MMs02366306
Type: Neutral
Formula: C4H11NO
SMILES:   OC(C(N)C)C
InChI:   InChI=1/C4H11NO/c1-3(5)4(2)6/h3-4,6H,5H2,1-2H3/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=16.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: 0.26622  SlogP: -0.2856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250504  Sterimol/B1: 2.51793  Sterimol/B2: 2.64678  Sterimol/B3: 3.06623
  Sterimol/B4: 3.91611  Sterimol/L: 8.49292 
 
 Surface and Volume Properties
  Accessible surface: 267.891  Positive charged surface: 204.273  Negative charged surface: 63.6177  Volume: 100.125
  Hydrophobic surface: 134.969  Hydrophilic surface: 132.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02366307
NCID-ZINC01759053