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PUBCHEM-ZINC06233051

 MMsINC code: MMs03626622
Type: Neutral
Formula: C26H33NO3
SMILES:   O(CC=C)c1cc(c2c(C(O)C(CC2)C(C(=O)N(Cc2ccccc2)C)C)c1C)C
InChI:   InChI=1/C26H33NO3/c1-6-14-30-23-15-17(2)21-12-13-22(25(28)24(21)19(23)4)18(3)26(29)27(5)16-20-10-8-7-9-11-20/h6-11,15,18,22,25,28H,1,12-14,16H2,2-5H3/t18-,22-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.554 g/mol  logS: -5.03049  SlogP: 5.12061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458889  Sterimol/B1: 2.44661  Sterimol/B2: 3.20091  Sterimol/B3: 3.96249
  Sterimol/B4: 9.53513  Sterimol/L: 17.4848 
 
 Surface and Volume Properties
  Accessible surface: 698.402  Positive charged surface: 459.171  Negative charged surface: 239.23  Volume: 423.125
  Hydrophobic surface: 575.336  Hydrophilic surface: 123.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.