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PUBCHEM-ZINC05114371

 MMsINC code: MMs03202449
Type: Tautomer
Formula: C21H30O5
SMILES:   OC1(CC=C(C)C)C(=O)C(CC(=O)C(C)C)C(O)=C(CC=C(C)C)C1=O
InChI:   InChI=1/C21H30O5/c1-12(2)7-8-15-18(23)16(11-17(22)14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,16,23,26H,8,10-11H2,1-6H3/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -3.78793  SlogP: 3.6254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.272626  Sterimol/B1: 2.76113  Sterimol/B2: 4.29976  Sterimol/B3: 6.73349
  Sterimol/B4: 7.97036  Sterimol/L: 13.2788 
 
 Surface and Volume Properties
  Accessible surface: 640.527  Positive charged surface: 419.765  Negative charged surface: 220.761  Volume: 368.375
  Hydrophobic surface: 460.712  Hydrophilic surface: 179.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03202445
PUBCHEM-ZINC05114371