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PUBCHEM-ZINC03742611

 MMsINC code: MMs03067501
Type: Neutral
Formula: C26H25NO3
SMILES:   O(Cc1ccccc1)c1ccccc1-c1[nH]c2c(cccc2C(C)C)c1CC(O)=O
InChI:   InChI=1/C26H25NO3/c1-17(2)19-12-8-13-20-22(15-24(28)29)26(27-25(19)20)21-11-6-7-14-23(21)30-16-18-9-4-3-5-10-18/h3-14,17,27H,15-16H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -7.11002  SlogP: 6.43077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30749  Sterimol/B1: 3.17756  Sterimol/B2: 6.67631  Sterimol/B3: 6.85085
  Sterimol/B4: 6.87117  Sterimol/L: 14.0454 
 
 Surface and Volume Properties
  Accessible surface: 703.943  Positive charged surface: 422.453  Negative charged surface: 277.872  Volume: 403
  Hydrophobic surface: 559.787  Hydrophilic surface: 144.156
 
 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


MMs03067502
PUBCHEM-ZINC03742611