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CHEMBLOCK-ZINC04594271

 MMsINC code: MMs00560481
Type: Neutral
Formula: C22H29NO4
SMILES:   O(CC)c1cc(ccc1OC)CNC(CC(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C22H29NO4/c1-5-26-21-13-17(9-12-20(21)25-4)15-23-19(14-22(24)27-6-2)18-10-7-16(3)8-11-18/h7-13,19,23H,5-6,14-15H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -4.41247  SlogP: 4.54832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104423  Sterimol/B1: 2.17673  Sterimol/B2: 4.28259  Sterimol/B3: 6.17186
  Sterimol/B4: 8.58808  Sterimol/L: 17.7676 
 
 Surface and Volume Properties
  Accessible surface: 723.599  Positive charged surface: 527.429  Negative charged surface: 196.17  Volume: 383.625
  Hydrophobic surface: 626.053  Hydrophilic surface: 97.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00560482
CHEMBLOCK-ZINC04594271