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IBS-ZINC00142645

 MMsINC code: MMs01730820
Type: Neutral
Formula: C21H23NO3
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CN(C)C1CCCCC1
InChI:   InChI=1/C21H23NO3/c1-22(14-7-3-2-4-8-14)13-18-19(23)12-11-16-15-9-5-6-10-17(15)21(24)25-20(16)18/h5-6,9-12,14,23H,2-4,7-8,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -5.6722  SlogP: 4.6227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438863  Sterimol/B1: 2.71248  Sterimol/B2: 3.37425  Sterimol/B3: 3.90108
  Sterimol/B4: 6.73031  Sterimol/L: 17.18 
 
 Surface and Volume Properties
  Accessible surface: 564.996  Positive charged surface: 374.752  Negative charged surface: 180.011  Volume: 332
  Hydrophobic surface: 480.781  Hydrophilic surface: 84.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01730821
IBS-ZINC00142645