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NCID-ZINC01588817

 MMsINC code: MMs02244247
Type: Neutral
Formula: C22H21NO3
SMILES:   OC(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)NCC1CC1)cccc3
InChI:   InChI=1/C22H21NO3/c24-21(23-11-12-9-10-12)19-17-13-5-1-3-7-15(13)18(20(19)22(25)26)16-8-4-2-6-14(16)17/h1-8,12,17-20H,9-11H2,(H,23,24)(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)=96.3957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -3.55328  SlogP: 3.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173801  Sterimol/B1: 2.73368  Sterimol/B2: 2.95919  Sterimol/B3: 5.55341
  Sterimol/B4: 7.98827  Sterimol/L: 15.5185 
 
 Surface and Volume Properties
  Accessible surface: 578.013  Positive charged surface: 374.881  Negative charged surface: 203.132  Volume: 332.25
  Hydrophobic surface: 459.026  Hydrophilic surface: 118.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02244248
NCID-ZINC01588817