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PUBCHEM-ZINC02125261

 MMsINC code: MMs02873934
Type: Neutral
Formula: C22H31NO2
SMILES:   o1nc(C)c(c1-c1ccccc1)C1(O)CCCCCCCCCCC1
InChI:   InChI=1/C22H31NO2/c1-18-20(21(25-23-18)19-14-10-9-11-15-19)22(24)16-12-7-5-3-2-4-6-8-13-17-22/h9-11,14-15,24H,2-8,12-13,16-17H2,1H3

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Potential Energy
Epot(MMFF94)=1350.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -7.07328  SlogP: 6.45382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193502  Sterimol/B1: 3.66341  Sterimol/B2: 4.31381  Sterimol/B3: 4.71006
  Sterimol/B4: 5.66718  Sterimol/L: 14.683 
 
 Surface and Volume Properties
  Accessible surface: 523.423  Positive charged surface: 342.441  Negative charged surface: 180.981  Volume: 336.125
  Hydrophobic surface: 486.004  Hydrophilic surface: 37.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.