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PUBCHEM-ZINC05114401

 MMsINC code: MMs03202516
Type: Tautomer
Formula: C21H30O5
SMILES:   OC1(C(=O)CC=C(C)C)C(CC=C(C)C)C(=O)/C(=C(\O)/CC(C)C)/C1=O
InChI:   InChI=1/C21H30O5/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/h7-8,14-15,22,26H,9-11H2,1-6H3/b18-16-/t15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6105 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: 0.142022  Sterimol/B1: 2.79988  Sterimol/B2: 2.90686  Sterimol/B3: 6.0064
  Sterimol/B4: 9.31271  Sterimol/L: 16.2405 
 
 Surface and Volume Properties
  Accessible surface: 640.708  Positive charged surface: 411.365  Negative charged surface: 229.343  Volume: 368.125
  Hydrophobic surface: 459.02  Hydrophilic surface: 181.688
 
 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:


MMs03202514
PUBCHEM-ZINC05114401