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PUBCHEM-ZINC03752784

 MMsINC code: MMs03070438
Type: Neutral
Formula: C26H25NO3
SMILES:   O(CCCC)c1cc2c([nH]c(-c3ccc(cc3)-c3ccccc3)c2CC(O)=O)cc1
InChI:   InChI=1/C26H25NO3/c1-2-3-15-30-21-13-14-24-22(16-21)23(17-25(28)29)26(27-24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-14,16,27H,2-3,15,17H2,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -7.62179  SlogP: 6.30787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245706  Sterimol/B1: 3.03679  Sterimol/B2: 4.0843  Sterimol/B3: 5.00715
  Sterimol/B4: 5.17649  Sterimol/L: 24.1393 
 
 Surface and Volume Properties
  Accessible surface: 716.111  Positive charged surface: 420.188  Negative charged surface: 281.074  Volume: 400.125
  Hydrophobic surface: 577.827  Hydrophilic surface: 138.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03070439
PUBCHEM-ZINC03752784