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PUBCHEM-ZINC05134565

 MMsINC code: MMs03209545
Type: Neutral
Formula: C12H21NO
SMILES:   OC1C2C(C3C(CCC3)C1N)CCC2
InChI:   InChI=1/C12H21NO/c13-11-9-5-1-3-7(9)8-4-2-6-10(8)12(11)14/h7-12,14H,1-6,13H2/t7-,8+,9-,10+,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=107.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -2.29562  SlogP: 1.5208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.366897  Sterimol/B1: 2.53822  Sterimol/B2: 2.55672  Sterimol/B3: 4.5313
  Sterimol/B4: 6.58176  Sterimol/L: 9.39182 
 
 Surface and Volume Properties
  Accessible surface: 373.695  Positive charged surface: 316.763  Negative charged surface: 56.9316  Volume: 202.125
  Hydrophobic surface: 301.017  Hydrophilic surface: 72.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03209546
PUBCHEM-ZINC05134565