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KEYORGANICS-ZINC04106835

 MMsINC code: MMs02123617
Type: Neutral
Formula: C8H15NO
SMILES:   O1C(CNC12CCCC2)C
InChI:   InChI=1/C8H15NO/c1-7-6-9-8(10-7)4-2-3-5-8/h7,9H,2-6H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.98805  SlogP: 1.265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198845  Sterimol/B1: 2.45661  Sterimol/B2: 2.75503  Sterimol/B3: 4.03513
  Sterimol/B4: 4.2915  Sterimol/L: 10.3175 
 
 Surface and Volume Properties
  Accessible surface: 345.039  Positive charged surface: 273.111  Negative charged surface: 71.9281  Volume: 152.625
  Hydrophobic surface: 291.06  Hydrophilic surface: 53.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.