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NCID-ZINC03872682

 MMsINC code: MMs02381507
Type: Neutral
Formula: C26H38O4
SMILES:   O(C(=O)CCCCC)C1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)C(=O)C
InChI:   InChI=1/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3/t20-,21+,22+,23+,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.586 g/mol  logS: -6.65306  SlogP: 5.5795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0915677  Sterimol/B1: 3.03019  Sterimol/B2: 3.35857  Sterimol/B3: 4.53515
  Sterimol/B4: 8.69184  Sterimol/L: 17.5098 
 
 Surface and Volume Properties
  Accessible surface: 676.912  Positive charged surface: 478.385  Negative charged surface: 198.527  Volume: 420
  Hydrophobic surface: 564.021  Hydrophilic surface: 112.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.