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ASINEX-ZINC04504104

 MMsINC code: MMs00345031
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)CN1CCCCC1C
InChI:   InChI=1/C8H15NO2/c1-7-4-2-3-5-9(7)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.56563  SlogP: 0.9454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145163  Sterimol/B1: 2.20844  Sterimol/B2: 2.74603  Sterimol/B3: 3.1485
  Sterimol/B4: 6.60482  Sterimol/L: 10.8262 
 
 Surface and Volume Properties
  Accessible surface: 349.878  Positive charged surface: 263.412  Negative charged surface: 86.4659  Volume: 161.625
  Hydrophobic surface: 237.795  Hydrophilic surface: 112.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.