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PUBCHEM-ZINC05757874

 MMsINC code: MMs03372813
Type: Neutral
Formula: C26H29NO4
SMILES:   O1c2c(cccc2)C(O)=C(C(CC(=O)CCN2CCC(CC2)C)c2ccccc2)C1=O
InChI:   InChI=1/C26H29NO4/c1-18-11-14-27(15-12-18)16-13-20(28)17-22(19-7-3-2-4-8-19)24-25(29)21-9-5-6-10-23(21)31-26(24)30/h2-10,18,22,29H,11-17H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.521 g/mol  logS: -5.42105  SlogP: 4.7397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0837571  Sterimol/B1: 3.07587  Sterimol/B2: 4.06043  Sterimol/B3: 5.56352
  Sterimol/B4: 8.25255  Sterimol/L: 20.3318 
 
 Surface and Volume Properties
  Accessible surface: 716.716  Positive charged surface: 478.681  Negative charged surface: 238.035  Volume: 414.75
  Hydrophobic surface: 607.767  Hydrophilic surface: 108.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03372814
PUBCHEM-ZINC05757874