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PUBCHEM-ZINC05838987

 MMsINC code: MMs03409624
Type: Neutral
Formula: C21H24O5
SMILES:   O1c2c(-c3c(ccc(c3)C(O)=O)C1(C)C)c(O)cc(c2)CC(O)CCC
InChI:   InChI=1/C21H24O5/c1-4-5-14(22)8-12-9-17(23)19-15-11-13(20(24)25)6-7-16(15)21(2,3)26-18(19)10-12/h6-7,9-11,14,22-23H,4-5,8H2,1-3H3,(H,24,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.418 g/mol  logS: -5.1226  SlogP: 4.39987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459667  Sterimol/B1: 2.63443  Sterimol/B2: 4.31396  Sterimol/B3: 5.19117
  Sterimol/B4: 5.90325  Sterimol/L: 18.3451 
 
 Surface and Volume Properties
  Accessible surface: 612.728  Positive charged surface: 397.271  Negative charged surface: 209.21  Volume: 344
  Hydrophobic surface: 391.025  Hydrophilic surface: 221.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03409625
PUBCHEM-ZINC05838987