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ACROSORGANICS-ZINC00388563

 MMsINC code: MMs00007065
Type: Neutral
Formula: C7H15NO
SMILES:   O=CN(C(C)C)C(C)C
InChI:   InChI=1/C7H15NO/c1-6(2)8(5-9)7(3)4/h5-7H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.86224  SlogP: 1.2616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256989  Sterimol/B1: 2.37498  Sterimol/B2: 2.94059  Sterimol/B3: 4.04886
  Sterimol/B4: 4.87377  Sterimol/L: 9.00009 
 
 Surface and Volume Properties
  Accessible surface: 323.291  Positive charged surface: 223.746  Negative charged surface: 99.545  Volume: 150.25
  Hydrophobic surface: 207.345  Hydrophilic surface: 115.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.