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PUBCHEM-ZINC04202532

 MMsINC code: MMs03098869
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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Potential Energy
Epot(MMFF94)=46.3539 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: 0.294403  Sterimol/B1: 2.54533  Sterimol/B2: 3.92204  Sterimol/B3: 3.93652
  Sterimol/B4: 4.07048  Sterimol/L: 9.37149 
 
 Surface and Volume Properties
  Accessible surface: 340.571  Positive charged surface: 289.296  Negative charged surface: 51.2744  Volume: 165.5
  Hydrophobic surface: 249.083  Hydrophilic surface: 91.488
 
 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


MMs03098870
PUBCHEM-ZINC04202532