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PUBCHEM-ZINC05455749

 MMsINC code: MMs03274570
Type: Neutral
Formula: C6H15NO
SMILES:   OC(CNC(C)C)C
InChI:   InChI=1/C6H15NO/c1-5(2)7-4-6(3)8/h5-8H,4H2,1-3H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.13657  SlogP: 0.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103523  Sterimol/B1: 2.25594  Sterimol/B2: 2.59011  Sterimol/B3: 3.2106
  Sterimol/B4: 4.78529  Sterimol/L: 10.7691 
 
 Surface and Volume Properties
  Accessible surface: 335.827  Positive charged surface: 250.684  Negative charged surface: 85.1432  Volume: 138.375
  Hydrophobic surface: 210.066  Hydrophilic surface: 125.761
 
 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


MMs03274571
PUBCHEM-ZINC05455749