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IFLAB-ZINC04194907

 MMsINC code: MMs02028052
Type: Neutral
Formula: C24H33NO3
SMILES:   O(CC(O)CN1C(CC(O)CC1(C)C)(C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H33NO3/c1-23(2)14-20(26)15-24(3,4)25(23)16-21(27)17-28-22-12-10-19(11-13-22)18-8-6-5-7-9-18/h5-13,20-21,26-27H,14-17H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=278.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.532 g/mol  logS: -5.21567  SlogP: 4.1072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336771  Sterimol/B1: 2.48522  Sterimol/B2: 2.76805  Sterimol/B3: 4.91583
  Sterimol/B4: 6.5231  Sterimol/L: 21.2294 
 
 Surface and Volume Properties
  Accessible surface: 657.179  Positive charged surface: 410.431  Negative charged surface: 237.533  Volume: 394.75
  Hydrophobic surface: 517.652  Hydrophilic surface: 139.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02028053
IFLAB-ZINC04194907