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AURORAFEINCHEMIE-ZINC04729112

 MMsINC code: MMs00470452
Type: Neutral
Formula: C23H31NO3
SMILES:   O1CCN(CC1)CC(C(O)c1ccc(OCCCC)cc1)c1ccccc1
InChI:   InChI=1/C23H31NO3/c1-2-3-15-27-21-11-9-20(10-12-21)23(25)22(19-7-5-4-6-8-19)18-24-13-16-26-17-14-24/h4-12,22-23,25H,2-3,13-18H2,1H3/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -4.14378  SlogP: 4.1104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961642  Sterimol/B1: 3.73569  Sterimol/B2: 3.92044  Sterimol/B3: 5.64732
  Sterimol/B4: 6.67921  Sterimol/L: 19.7506 
 
 Surface and Volume Properties
  Accessible surface: 672.372  Positive charged surface: 504.277  Negative charged surface: 168.095  Volume: 386.375
  Hydrophobic surface: 593.805  Hydrophilic surface: 78.567
 
 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: 1
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Ions/Tautomers related molecules


MMs00470453
AURORAFEINCHEMIE-ZINC04729112