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PUBCHEM-ZINC06439758

 MMsINC code: MMs03730355
Type: Neutral
Formula: C26H29NO4
SMILES:   O(CC)c1ccc(cc1OC)C(N1CC(CCC1)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C26H29NO4/c1-3-31-23-13-12-21(16-24(23)30-2)25(27-14-6-9-22(17-27)26(28)29)20-11-10-18-7-4-5-8-19(18)15-20/h4-5,7-8,10-13,15-16,22,25H,3,6,9,14,17H2,1-2H3,(H,28,29)/t22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.521 g/mol  logS: -5.63478  SlogP: 5.2286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226602  Sterimol/B1: 2.77695  Sterimol/B2: 6.88978  Sterimol/B3: 6.96294
  Sterimol/B4: 7.3678  Sterimol/L: 16.1522 
 
 Surface and Volume Properties
  Accessible surface: 720.854  Positive charged surface: 499.408  Negative charged surface: 211.567  Volume: 415.75
  Hydrophobic surface: 592.692  Hydrophilic surface: 128.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.