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PUBCHEM-ZINC04098835

 MMsINC code: MMs03091271
Type: Tautomer
Formula: C21H30O5
SMILES:   OC1(CC=C(C)C)C(=O)C(CC=C(C)C)C(=O)/C(=C(/O)\CC(C)C)/C1=O
InChI:   InChI=1/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14-15,22,26H,8,10-11H2,1-6H3/b17-16+/t15-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -4.73468  SlogP: 3.6254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135186  Sterimol/B1: 2.34156  Sterimol/B2: 3.14693  Sterimol/B3: 5.10569
  Sterimol/B4: 9.25112  Sterimol/L: 15.9402 
 
 Surface and Volume Properties
  Accessible surface: 622.431  Positive charged surface: 392.642  Negative charged surface: 229.789  Volume: 369.125
  Hydrophobic surface: 449.579  Hydrophilic surface: 172.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03091268
PUBCHEM-ZINC04098835