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PUBCHEM-ZINC06036515

 MMsINC code: MMs03506370
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(C(CN(C)C)C)C
InChI:   InChI=1/C7H15NO/c1-6(7(2)9)5-8(3)4/h6H,5H2,1-4H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: 0.08917  SlogP: 0.7731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20794  Sterimol/B1: 2.11897  Sterimol/B2: 2.5289  Sterimol/B3: 4.31203
  Sterimol/B4: 4.77789  Sterimol/L: 10.7875 
 
 Surface and Volume Properties
  Accessible surface: 342.093  Positive charged surface: 270.926  Negative charged surface: 71.167  Volume: 150.625
  Hydrophobic surface: 289.288  Hydrophilic surface: 52.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03506371
PUBCHEM-ZINC06036515