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PUBCHEM-ZINC04654839

 MMsINC code: MMs03147402
Type: Neutral
Formula: C30H44O2
SMILES:   O=C1c2c(cccc2)C(=O)C=C1C\C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C
InChI:   InChI=1/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.68 g/mol  logS: -12.0531  SlogP: 8.7675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0215667  Sterimol/B1: 3.06635  Sterimol/B2: 4.27692  Sterimol/B3: 4.27957
  Sterimol/B4: 6.56357  Sterimol/L: 27.8247 
 
 Surface and Volume Properties
  Accessible surface: 864.156  Positive charged surface: 587.683  Negative charged surface: 276.473  Volume: 493.625
  Hydrophobic surface: 705.42  Hydrophilic surface: 158.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.