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IBS-ZINC02100861

 MMsINC code: MMs01785011
Type: Neutral
Formula: C26H33NO4
SMILES:   O(CC)c1cc(ccc1O)C1N(CCC2(O)C1CCCC2)C(=O)CCc1ccccc1
InChI:   InChI=1/C26H33NO4/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/h3-5,8-9,12-13,18,21,25,28,30H,2,6-7,10-11,14-17H2,1H3/t21-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.553 g/mol  logS: -4.64572  SlogP: 4.71387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13776  Sterimol/B1: 2.27084  Sterimol/B2: 2.7927  Sterimol/B3: 5.67217
  Sterimol/B4: 10.2697  Sterimol/L: 16.7241 
 
 Surface and Volume Properties
  Accessible surface: 700.831  Positive charged surface: 481.804  Negative charged surface: 219.028  Volume: 421.75
  Hydrophobic surface: 579.733  Hydrophilic surface: 121.098
 
 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.