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CHEMBLOCK-ZINC04402381

 MMsINC code: MMs00550436
Type: Neutral
Formula: C22H23NO3
SMILES:   OC(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)N(CC)CC)cccc3
InChI:   InChI=1/C22H23NO3/c1-3-23(4-2)21(24)19-17-13-9-5-7-11-15(13)18(20(19)22(25)26)16-12-8-6-10-14(16)17/h5-12,17-20H,3-4H2,1-2H3,(H,25,26)/t17-,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -3.473  SlogP: 3.4628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251407  Sterimol/B1: 2.43685  Sterimol/B2: 3.7738  Sterimol/B3: 4.88733
  Sterimol/B4: 9.32363  Sterimol/L: 13.6041 
 
 Surface and Volume Properties
  Accessible surface: 554.993  Positive charged surface: 364.548  Negative charged surface: 190.445  Volume: 339.125
  Hydrophobic surface: 460.996  Hydrophilic surface: 93.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00550437
CHEMBLOCK-ZINC04402381