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PUBCHEM-ZINC05957442

 MMsINC code: MMs03460270
Type: Neutral
Formula: C4H11NO2
SMILES:   OC(O)CN(C)C
InChI:   InChI=1/C4H11NO2/c1-5(2)3-4(6)7/h4,6-7H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=14.8811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.137 g/mol  logS: 1.03592  SlogP: -1.1413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176002  Sterimol/B1: 2.11814  Sterimol/B2: 2.92301  Sterimol/B3: 3.19695
  Sterimol/B4: 4.81713  Sterimol/L: 9.13733 
 
 Surface and Volume Properties
  Accessible surface: 286.113  Positive charged surface: 243.594  Negative charged surface: 42.5189  Volume: 110.625
  Hydrophobic surface: 182.076  Hydrophilic surface: 104.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03460271
PUBCHEM-ZINC05957442