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CHEMDIV-ZINC03633933

 MMsINC code: MMs00912342
Type: Neutral
Formula: C20H21NO4
SMILES:   OC(=O)c1cc2c3cc(ccc3n(c2cc1)CCCCCC)C(O)=O
InChI:   InChI=1/C20H21NO4/c1-2-3-4-5-10-21-17-8-6-13(19(22)23)11-15(17)16-12-14(20(24)25)7-9-18(16)21/h6-9,11-12H,2-5,10H2,1H3,(H,22,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -5.42891  SlogP: 5.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516979  Sterimol/B1: 2.09574  Sterimol/B2: 4.56725  Sterimol/B3: 7.31081
  Sterimol/B4: 7.329  Sterimol/L: 16.1666 
 
 Surface and Volume Properties
  Accessible surface: 611.908  Positive charged surface: 376.226  Negative charged surface: 225.78  Volume: 330.375
  Hydrophobic surface: 395.962  Hydrophilic surface: 215.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00912343
CHEMDIV-ZINC03633933