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PUBCHEM-ZINC05114395

 MMsINC code: MMs03202498
Type: Tautomer
Formula: C21H32O5
SMILES:   OC1(C(O)CC=C(C)C)C(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChI:   InChI=1/C21H32O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,17,23,25-26H,9-11H2,1-6H3/t15-,17+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.482 g/mol  logS: -4.20079  SlogP: 3.4172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0937024  Sterimol/B1: 2.6768  Sterimol/B2: 2.71434  Sterimol/B3: 4.55453
  Sterimol/B4: 10.2008  Sterimol/L: 16.5822 
 
 Surface and Volume Properties
  Accessible surface: 657.608  Positive charged surface: 454.24  Negative charged surface: 203.368  Volume: 374
  Hydrophobic surface: 485.395  Hydrophilic surface: 172.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03202497
PUBCHEM-ZINC05114395