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CHEMBLOCK-ZINC01075153

 MMsINC code: MMs00514069
Type: Neutral
Formula: C21H21NO4
SMILES:   o1cc(c2c1ccc(O)c2CN1CCCC1)C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C21H21NO4/c1-25-15-6-4-14(5-7-15)21(24)17-13-26-19-9-8-18(23)16(20(17)19)12-22-10-2-3-11-22/h4-9,13,23H,2-3,10-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -5.01528  SlogP: 4.2402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245974  Sterimol/B1: 2.89752  Sterimol/B2: 5.63549  Sterimol/B3: 6.56071
  Sterimol/B4: 6.68414  Sterimol/L: 14.0391 
 
 Surface and Volume Properties
  Accessible surface: 578.692  Positive charged surface: 390.041  Negative charged surface: 185.663  Volume: 338.75
  Hydrophobic surface: 491.693  Hydrophilic surface: 86.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00514070
CHEMBLOCK-ZINC01075153