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PUBCHEM-ZINC05114372

 MMsINC code: MMs03202458
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/h7,9,14-16,26H,8,10-11H2,1-6H3/t15-,16+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -3.68627  SlogP: 2.9986  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.32412  Sterimol/B1: 2.48335  Sterimol/B2: 4.72899  Sterimol/B3: 6.59295
  Sterimol/B4: 8.15526  Sterimol/L: 13.2284 
 
 Surface and Volume Properties
  Accessible surface: 608.72  Positive charged surface: 363.201  Negative charged surface: 245.52  Volume: 364.125
  Hydrophobic surface: 420.445  Hydrophilic surface: 188.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03202454
PUBCHEM-ZINC05114372