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PUBCHEM-ZINC03752536

 MMsINC code: MMs03070279
Type: Neutral
Formula: C26H25NO4
SMILES:   O(Cc1ccccc1)c1ccc(cc1OCC)-c1[nH]c2c(cc(cc2)C)c1CC(O)=O
InChI:   InChI=1/C26H25NO4/c1-3-30-24-14-19(10-12-23(24)31-16-18-7-5-4-6-8-18)26-21(15-25(28)29)20-13-17(2)9-11-22(20)27-26/h4-14,27H,3,15-16H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -6.77062  SlogP: 6.01449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416048  Sterimol/B1: 2.40598  Sterimol/B2: 2.64106  Sterimol/B3: 4.64239
  Sterimol/B4: 11.0334  Sterimol/L: 21.1533 
 
 Surface and Volume Properties
  Accessible surface: 735.701  Positive charged surface: 449.834  Negative charged surface: 282.446  Volume: 409.625
  Hydrophobic surface: 596.697  Hydrophilic surface: 139.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03070280
PUBCHEM-ZINC03752536