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BACHEM-ZINC01689480

 MMsINC code: MMs00482525
Type: Neutral
Formula: C7H15NO2
SMILES:   OC(=O)CCCCCCN
InChI:   InChI=1/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.91629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.28019  SlogP: 0.9802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395281  Sterimol/B1: 2.25691  Sterimol/B2: 2.45592  Sterimol/B3: 2.51199
  Sterimol/B4: 3.70715  Sterimol/L: 14.1105 
 
 Surface and Volume Properties
  Accessible surface: 369.666  Positive charged surface: 286.381  Negative charged surface: 83.2843  Volume: 155.75
  Hydrophobic surface: 205.426  Hydrophilic surface: 164.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.