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PUBCHEM-ZINC04202531

 MMsINC code: MMs03098867
Type: Neutral
Formula: C9H17NO
SMILES:   OC1CC2C(CCCC2)C1N
InChI:   InChI=1/C9H17NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h6-9,11H,1-5,10H2/t6-,7-,8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=40.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.4789  SlogP: 0.8847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25513  Sterimol/B1: 3.11002  Sterimol/B2: 3.37104  Sterimol/B3: 3.56959
  Sterimol/B4: 4.38773  Sterimol/L: 9.74038 
 
 Surface and Volume Properties
  Accessible surface: 344.704  Positive charged surface: 283.136  Negative charged surface: 61.5679  Volume: 167.5
  Hydrophobic surface: 246.152  Hydrophilic surface: 98.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03098868
PUBCHEM-ZINC04202531