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NCID-ZINC01759515

 MMsINC code: MMs02366530
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(=O)C(N)C(C(C)(C)C)C
InChI:   InChI=1/C8H17NO2/c1-5(8(2,3)4)6(9)7(10)11/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -1.55415  SlogP: 1.0805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276603  Sterimol/B1: 2.08044  Sterimol/B2: 2.97571  Sterimol/B3: 3.75107
  Sterimol/B4: 5.75879  Sterimol/L: 10.0648 
 
 Surface and Volume Properties
  Accessible surface: 346.016  Positive charged surface: 237.082  Negative charged surface: 108.934  Volume: 167.875
  Hydrophobic surface: 155.665  Hydrophilic surface: 190.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.