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NCID-ZINC05649047

 MMsINC code: MMs02483347
Type: Neutral
Formula: C23H33NO4
SMILES:   O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2NC)(CCCC3(C)C)C1=O
InChI:   InChI=1/C23H33NO4/c1-12(2)13-11-14-15(18(27-7)17(13)26-6)23-10-8-9-22(3,4)20(23)19(16(14)24-5)28-21(23)25/h11-12,16,19-20,24H,8-10H2,1-7H3/t16-,19-,20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.52 g/mol  logS: -5.59664  SlogP: 4.1863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335281  Sterimol/B1: 4.62963  Sterimol/B2: 5.02414  Sterimol/B3: 5.12833
  Sterimol/B4: 7.14579  Sterimol/L: 13.1547 
 
 Surface and Volume Properties
  Accessible surface: 587.331  Positive charged surface: 461.092  Negative charged surface: 126.239  Volume: 386.25
  Hydrophobic surface: 457.674  Hydrophilic surface: 129.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02483348
NCID-ZINC05649047