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SIAL-ZINC04578717

 MMsINC code: MMs03924184
Type: Neutral
Formula: C7H15NO2
SMILES:   OC(=O)CCCCN(C)C
InChI:   InChI=1/C7H15NO2/c1-8(2)6-4-3-5-7(9)10/h3-6H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.13725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: 0.23027  SlogP: 0.8029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056878  Sterimol/B1: 2.12832  Sterimol/B2: 2.55349  Sterimol/B3: 3.21067
  Sterimol/B4: 4.58883  Sterimol/L: 13.0253 
 
 Surface and Volume Properties
  Accessible surface: 363.548  Positive charged surface: 301.197  Negative charged surface: 62.3507  Volume: 157.25
  Hydrophobic surface: 262.147  Hydrophilic surface: 101.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.