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ACROSORGANICS-ZINC01555527

 MMsINC code: MMs00009167
Type: Neutral
Formula: C4H11NO
SMILES:   OCC(N)(C)C
InChI:   InChI=1/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: 0.26622  SlogP: -0.284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.562333  Sterimol/B1: 2.28861  Sterimol/B2: 2.55685  Sterimol/B3: 4.26171
  Sterimol/B4: 4.38772  Sterimol/L: 7.71824 
 
 Surface and Volume Properties
  Accessible surface: 266.565  Positive charged surface: 206.082  Negative charged surface: 60.482  Volume: 102.25
  Hydrophobic surface: 132.841  Hydrophilic surface: 133.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00009168
ACROSORGANICS-ZINC01555527