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NCID-ZINC01762154

 MMsINC code: MMs02367964
Type: Neutral
Formula: C8H15NO2
SMILES:   OC1(CCCCC1)CC(=O)N
InChI:   InChI=1/C8H15NO2/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -1.01962  SlogP: 0.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14907  Sterimol/B1: 2.678  Sterimol/B2: 3.49065  Sterimol/B3: 3.80894
  Sterimol/B4: 4.14455  Sterimol/L: 10.918 
 
 Surface and Volume Properties
  Accessible surface: 340.123  Positive charged surface: 259.881  Negative charged surface: 80.2419  Volume: 157.5
  Hydrophobic surface: 218.307  Hydrophilic surface: 121.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.