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IFLAB-ZINC04194906

 MMsINC code: MMs02028050
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.423 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: 0.0439604  Sterimol/B1: 1.969  Sterimol/B2: 3.8809  Sterimol/B3: 5.44829
  Sterimol/B4: 5.93765  Sterimol/L: 21.2829 
 
 Surface and Volume Properties
  Accessible surface: 659.827  Positive charged surface: 400.161  Negative charged surface: 250.193  Volume: 397.375
  Hydrophobic surface: 519.064  Hydrophilic surface: 140.763
 
 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


MMs02028051
IFLAB-ZINC04194906