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CHEMBLOCK-ZINC04558189

 MMsINC code: MMs00556895
Type: Neutral
Formula: C24H33NO3
SMILES:   O1CCN(CC1)CC(C(O)(CC)c1ccc(OCCC)cc1)c1ccccc1
InChI:   InChI=1/C24H33NO3/c1-3-16-28-22-12-10-21(11-13-22)24(26,4-2)23(20-8-6-5-7-9-20)19-25-14-17-27-18-15-25/h5-13,23,26H,3-4,14-19H2,1-2H3/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.532 g/mol  logS: -4.15754  SlogP: 4.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164579  Sterimol/B1: 3.18093  Sterimol/B2: 3.60832  Sterimol/B3: 6.97549
  Sterimol/B4: 8.12952  Sterimol/L: 18.2373 
 
 Surface and Volume Properties
  Accessible surface: 672.148  Positive charged surface: 504.907  Negative charged surface: 167.242  Volume: 397.875
  Hydrophobic surface: 593.141  Hydrophilic surface: 79.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs00556896
CHEMBLOCK-ZINC04558189