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PUBCHEM-ZINC04098835

 MMsINC code: MMs03091274
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/h7,9,14-15,23,26H,8,10-11H2,1-6H3/t15-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.159 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: 0.314644  Sterimol/B1: 2.73624  Sterimol/B2: 4.4138  Sterimol/B3: 6.91579
  Sterimol/B4: 8.72328  Sterimol/L: 13.6677 
 
 Surface and Volume Properties
  Accessible surface: 623.854  Positive charged surface: 392.246  Negative charged surface: 231.608  Volume: 368.625
  Hydrophobic surface: 438.673  Hydrophilic surface: 185.181
 
 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