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ASINEX-ZINC04611430

 MMsINC code: MMs00356030
Type: Neutral
Formula: C24H33NO3
SMILES:   O1CCN(CC1)CC(C(O)c1ccc(OCCCCC)cc1)c1ccccc1
InChI:   InChI=1/C24H33NO3/c1-2-3-7-16-28-22-12-10-21(11-13-22)24(26)23(20-8-5-4-6-9-20)19-25-14-17-27-18-15-25/h4-6,8-13,23-24,26H,2-3,7,14-19H2,1H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.532 g/mol  logS: -4.659  SlogP: 4.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819361  Sterimol/B1: 3.51925  Sterimol/B2: 4.10664  Sterimol/B3: 5.58328
  Sterimol/B4: 7.36593  Sterimol/L: 21.0334 
 
 Surface and Volume Properties
  Accessible surface: 703.759  Positive charged surface: 531.606  Negative charged surface: 172.153  Volume: 403.625
  Hydrophobic surface: 624.891  Hydrophilic surface: 78.868
 
 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


MMs00356031
ASINEX-ZINC04611430