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PUBCHEM-ZINC05601226

 MMsINC code: MMs03320658
Type: Ionized
Formula: C19H23O5-
SMILES:   O1\C(=C\C#CC#CC)\C(OC(=O)CC(C)C)C([O-])C12OCCCC2
InChI:   InChI=1/C19H23O5/c1-4-5-6-7-10-15-17(23-16(20)13-14(2)3)18(21)19(24-15)11-8-9-12-22-19/h10,14,17-18H,8-9,11-13H2,1-3H3/q-1/b15-10+/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.388 g/mol  logS: -4.97837  SlogP: 2.58102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103838  Sterimol/B1: 2.47434  Sterimol/B2: 3.58723  Sterimol/B3: 4.76241
  Sterimol/B4: 10.0308  Sterimol/L: 16.2225 
 
 Surface and Volume Properties
  Accessible surface: 643.57  Positive charged surface: 387.884  Negative charged surface: 211.273  Volume: 334.625
  Hydrophobic surface: 524.302  Hydrophilic surface: 119.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 1  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:


MMs03320657
PUBCHEM-ZINC05601226