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PUBCHEM-ZINC05899910

 MMsINC code: MMs03435458
Type: Neutral
Formula: C26H31NO4
SMILES:   O(CC)c1cc(ccc1O)C1N(CCC2(O)C1CCCC2)C(=O)\C=C/c1ccccc1
InChI:   InChI=1/C26H31NO4/c1-2-31-23-18-20(12-13-22(23)28)25-21-10-6-7-15-26(21,30)16-17-27(25)24(29)14-11-19-8-4-3-5-9-19/h3-5,8-9,11-14,18,21,25,28,30H,2,6-7,10,15-17H2,1H3/b14-11-/t21-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.537 g/mol  logS: -5.20815  SlogP: 4.7945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263121  Sterimol/B1: 2.17055  Sterimol/B2: 3.75547  Sterimol/B3: 6.00443
  Sterimol/B4: 11.3903  Sterimol/L: 14.4413 
 
 Surface and Volume Properties
  Accessible surface: 680.126  Positive charged surface: 465.902  Negative charged surface: 214.224  Volume: 414.375
  Hydrophobic surface: 576.518  Hydrophilic surface: 103.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.