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NCID-ZINC01759051

 MMsINC code: MMs02366304
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-/m1/s1

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Potential Energy
Epot(MMFF94)=12.2498 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: 0.289372  Sterimol/B1: 2.39698  Sterimol/B2: 2.71599  Sterimol/B3: 3.07378
  Sterimol/B4: 4.01664  Sterimol/L: 8.50061 
 
 Surface and Volume Properties
  Accessible surface: 266.776  Positive charged surface: 205.976  Negative charged surface: 60.8003  Volume: 102.125
  Hydrophobic surface: 135.577  Hydrophilic surface: 131.199
 
 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


MMs02366305
NCID-ZINC01759051