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PUBCHEM-ZINC04181370

 MMsINC code: MMs03096724
Type: Neutral
Formula: C22H19NO4
SMILES:   OC(=O)CCC1(c2c(-c3nc4c(cc13)cccc4)cccc2)CCC(O)=O
InChI:   InChI=1/C22H19NO4/c24-19(25)9-11-22(12-10-20(26)27)16-7-3-2-6-15(16)21-17(22)13-14-5-1-4-8-18(14)23-21/h1-8,13H,9-12H2,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.397 g/mol  logS: -4.43421  SlogP: 4.2309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.426185  Sterimol/B1: 4.0595  Sterimol/B2: 5.98809  Sterimol/B3: 7.01869
  Sterimol/B4: 7.0207  Sterimol/L: 13.8175 
 
 Surface and Volume Properties
  Accessible surface: 592.49  Positive charged surface: 338.321  Negative charged surface: 249.706  Volume: 337.875
  Hydrophobic surface: 375.922  Hydrophilic surface: 216.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03096725
PUBCHEM-ZINC04181370