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PUBCHEM-ZINC05836442

 MMsINC code: MMs03408268
Type: Ionized
Formula: C26H35O3-
SMILES:   O(CCC)c1cc2c(cc1/C(=C\C=C\C(=C\C(=O)[O-])\C)/C)C(CCC2(C)C)(C
)C
InChI:   InChI=1/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/p-1/b10-9+,18-15-,19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.563 g/mol  logS: -9.24982  SlogP: 5.4801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137781  Sterimol/B1: 2.2447  Sterimol/B2: 4.58304  Sterimol/B3: 5.3018
  Sterimol/B4: 11.8504  Sterimol/L: 16.9448 
 
 Surface and Volume Properties
  Accessible surface: 748.263  Positive charged surface: 491.51  Negative charged surface: 256.753  Volume: 433.75
  Hydrophobic surface: 562.741  Hydrophilic surface: 185.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03408267
PUBCHEM-ZINC05836442