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AURORAFEINCHEMIE-ZINC02126691

 MMsINC code: MMs00451042
Type: Neutral
Formula: C22H31NO3
SMILES:   O1CCC(CC1(C)C)CNCCC(c1ccccc1OC)c1occc1
InChI:   InChI=1/C22H31NO3/c1-22(2)15-17(11-14-26-22)16-23-12-10-19(21-9-6-13-25-21)18-7-4-5-8-20(18)24-3/h4-9,13,17,19,23H,10-12,14-16H2,1-3H3/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.494 g/mol  logS: -4.2588  SlogP: 4.605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931593  Sterimol/B1: 3.92329  Sterimol/B2: 5.13437  Sterimol/B3: 5.82837
  Sterimol/B4: 6.06157  Sterimol/L: 17.9527 
 
 Surface and Volume Properties
  Accessible surface: 675.153  Positive charged surface: 486.95  Negative charged surface: 188.203  Volume: 375.25
  Hydrophobic surface: 615.448  Hydrophilic surface: 59.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00451043
AURORAFEINCHEMIE-ZINC02126691