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PUBCHEM-ZINC05133519

 MMsINC code: MMs03208433
Type: Neutral
Formula: C8H15NO
SMILES:   OC1C2CCC(CC2)C1N
InChI:   InChI=1/C8H15NO/c9-7-5-1-3-6(4-2-5)8(7)10/h5-8,10H,1-4,9H2/t5-,6+,7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.33678  SlogP: 0.4946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.60599  Sterimol/B1: 2.2382  Sterimol/B2: 3.54433  Sterimol/B3: 3.5592
  Sterimol/B4: 5.58922  Sterimol/L: 8.35126 
 
 Surface and Volume Properties
  Accessible surface: 310.637  Positive charged surface: 246.797  Negative charged surface: 63.8405  Volume: 146.375
  Hydrophobic surface: 220.323  Hydrophilic surface: 90.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03208434
PUBCHEM-ZINC05133519