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NCID-ZINC01578028

 MMsINC code: MMs02236176
Type: Neutral
Formula: C23H28O5
SMILES:   o1cc(cc1C=C(C)C)CCC\C(=C\Cc1c(O)c(C(O)=O)c(cc1O)C)\C
InChI:   InChI=1/C23H28O5/c1-14(2)10-18-12-17(13-28-18)7-5-6-15(3)8-9-19-20(24)11-16(4)21(22(19)25)23(26)27/h8,10-13,24-25H,5-7,9H2,1-4H3,(H,26,27)/b15-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.472 g/mol  logS: -6.02457  SlogP: 5.63226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10236  Sterimol/B1: 2.1276  Sterimol/B2: 3.28699  Sterimol/B3: 5.03641
  Sterimol/B4: 9.2605  Sterimol/L: 17.6292 
 
 Surface and Volume Properties
  Accessible surface: 708.722  Positive charged surface: 453.729  Negative charged surface: 254.993  Volume: 387.75
  Hydrophobic surface: 550.06  Hydrophilic surface: 158.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02236177
NCID-ZINC01578028