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MDPI-ZINC04273504

 MMsINC code: MMs02186648
Type: Neutral
Formula: C29H46O3
SMILES:   O(C(=O)C)C1C2=CC(=O)CCC2(C2C(C3CCC(C(CCCC(C)C)C)C3(CC2)C)C1)
C
InChI:   InChI=1/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(32-20(4)30)26-16-21(31)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-19,22-25,27H,7-15,17H2,1-6H3/t19-,22+,23-,24+,25+,27-,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.684 g/mol  logS: -10.4641  SlogP: 7.1385  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0793943  Sterimol/B1: 4.21887  Sterimol/B2: 4.60843  Sterimol/B3: 5.063
  Sterimol/B4: 5.89908  Sterimol/L: 20.5523 
 
 Surface and Volume Properties
  Accessible surface: 733.263  Positive charged surface: 514.536  Negative charged surface: 218.727  Volume: 472
  Hydrophobic surface: 577.713  Hydrophilic surface: 155.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.