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ANALYTICONDISCOVERY-ZINC04222583

 MMsINC code: MMs00031046
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.762 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: 0.0793483  Sterimol/B1: 2.06003  Sterimol/B2: 4.19727  Sterimol/B3: 5.48245
  Sterimol/B4: 8.24737  Sterimol/L: 20.4025 
 
 Surface and Volume Properties
  Accessible surface: 717.517  Positive charged surface: 478.542  Negative charged surface: 238.974  Volume: 424.625
  Hydrophobic surface: 592.199  Hydrophilic surface: 125.318
 
 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.