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AURORAFEINCHEMIE-ZINC04027894

 MMsINC code: MMs00462469
Type: Neutral
Formula: C22H29NO3
SMILES:   O1C2C(CCC1(C#CCN1CCOCC1)C)C(Oc1c2cccc1)(C)C
InChI:   InChI=1/C22H29NO3/c1-21(2)18-9-11-22(3,10-6-12-23-13-15-24-16-14-23)26-20(18)17-7-4-5-8-19(17)25-21/h4-5,7-8,18,20H,9,11-16H2,1-3H3/t18-,20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -4.42825  SlogP: 3.51511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193054  Sterimol/B1: 3.77325  Sterimol/B2: 4.42426  Sterimol/B3: 4.60398
  Sterimol/B4: 6.99058  Sterimol/L: 14.5586 
 
 Surface and Volume Properties
  Accessible surface: 573.878  Positive charged surface: 445.954  Negative charged surface: 127.924  Volume: 355
  Hydrophobic surface: 488.441  Hydrophilic surface: 85.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00462470
AURORAFEINCHEMIE-ZINC04027894