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PUBCHEM-ZINC04552361

MMsINC code: MMs03133348

Type: Tautomer
Formula: C24H34O4
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(/C(/O)=C\C=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C24H34O4/c1-15(26)28-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(22(27)10-13-25)24(19,3)12-9-20(18)23/h4,10,13,17-21,27H,5-9,11-12,14H2,1-3H3/b22-10+/t17-,18+,19-,20-,21-,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=132.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -5.66007  SlogP: 5.1379  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186071  Sterimol/B1: 2.11676  Sterimol/B2: 4.10765  Sterimol/B3: 5.47825
  Sterimol/B4: 8.07531  Sterimol/L: 15.7169 
 
 Surface and Volume Properties
  Accessible surface: 611.926  Positive charged surface: 416.007  Negative charged surface: 195.919  Volume: 387.875
  Hydrophobic surface: 444.876  Hydrophilic surface: 167.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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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MMs03133345
PUBCHEM-ZINC04552361