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NCID-ZINC01676418

 MMsINC code: MMs02311615
Type: Neutral
Formula: C8H17NO2
SMILES:   O(C(=O)C(C)C)CCN(C)C
InChI:   InChI=1/C8H17NO2/c1-7(2)8(10)11-6-5-9(3)4/h7H,5-6H2,1-4H3

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Potential Energy
Epot(MMFF94)=24.3416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -0.3075  SlogP: 0.7472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114932  Sterimol/B1: 3.32764  Sterimol/B2: 3.34029  Sterimol/B3: 3.4763
  Sterimol/B4: 4.09813  Sterimol/L: 12.0994 
 
 Surface and Volume Properties
  Accessible surface: 396.394  Positive charged surface: 332.902  Negative charged surface: 63.4925  Volume: 176.875
  Hydrophobic surface: 325.961  Hydrophilic surface: 70.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02311616
NCID-ZINC01676418