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ACROSORGANICS-ZINC04492869

 MMsINC code: MMs00018276
Type: Neutral
Formula: C15H20O4
SMILES:   OC1(\C=C\C(=C\C(O)=O)\C)C(CC(=O)C=C1C)(C)C
InChI:   InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -2.21607  SlogP: 2.2499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24323  Sterimol/B1: 2.29255  Sterimol/B2: 2.46711  Sterimol/B3: 5.29676
  Sterimol/B4: 7.01205  Sterimol/L: 13.7971 
 
 Surface and Volume Properties
  Accessible surface: 468.096  Positive charged surface: 274.957  Negative charged surface: 193.138  Volume: 259.125
  Hydrophobic surface: 285.539  Hydrophilic surface: 182.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00018277
ACROSORGANICS-ZINC04492869