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PUBCHEM-ZINC05641336

 MMsINC code: MMs03332455
Type: Neutral
Formula: C5H13NO
SMILES:   OC(C(N)C)(C)C
InChI:   InChI=1/C5H13NO/c1-4(6)5(2,3)7/h4,7H,6H2,1-3H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: -0.06099  SlogP: 0.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31574  Sterimol/B1: 2.8321  Sterimol/B2: 3.07871  Sterimol/B3: 3.29569
  Sterimol/B4: 4.42689  Sterimol/L: 8.31411 
 
 Surface and Volume Properties
  Accessible surface: 285.05  Positive charged surface: 206.319  Negative charged surface: 78.7309  Volume: 118.625
  Hydrophobic surface: 142.692  Hydrophilic surface: 142.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03332456
PUBCHEM-ZINC05641336