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PUBCHEM-ZINC04202533

 MMsINC code: MMs03098871
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1158 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: 0.15784  Sterimol/B1: 2.8835  Sterimol/B2: 3.00031  Sterimol/B3: 3.43383
  Sterimol/B4: 4.49094  Sterimol/L: 10.0444 
 
 Surface and Volume Properties
  Accessible surface: 348.726  Positive charged surface: 292.365  Negative charged surface: 56.3603  Volume: 166.5
  Hydrophobic surface: 251.289  Hydrophilic surface: 97.437
 
 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


MMs03098872
PUBCHEM-ZINC04202533