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PUBCHEM-ZINC05958838

 MMsINC code: MMs03461180
Type: Neutral
Formula: C26H31NO4
SMILES:   O(C)c1cc(OC)ccc1C1N(CCC2(O)C1CCCC2)C(=O)\C=C/c1ccccc1
InChI:   InChI=1/C26H31NO4/c1-30-20-12-13-21(23(18-20)31-2)25-22-10-6-7-15-26(22,29)16-17-27(25)24(28)14-11-19-8-4-3-5-9-19/h3-5,8-9,11-14,18,22,25,29H,6-7,10,15-17H2,1-2H3/b14-11-/t22-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.537 g/mol  logS: -5.29327  SlogP: 4.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297577  Sterimol/B1: 2.161  Sterimol/B2: 4.34928  Sterimol/B3: 6.31078
  Sterimol/B4: 10.2963  Sterimol/L: 14.929 
 
 Surface and Volume Properties
  Accessible surface: 677.802  Positive charged surface: 502.223  Negative charged surface: 175.579  Volume: 415.125
  Hydrophobic surface: 638.462  Hydrophilic surface: 39.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.