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PUBCHEM-ZINC00151163

 MMsINC code: MMs02635721
Type: Neutral
Formula: C15H20O4
SMILES:   O(CCC(C)C)c1ccc(cc1OC)\C=C\C(O)=O
InChI:   InChI=1/C15H20O4/c1-11(2)8-9-19-13-6-4-12(5-7-15(16)17)10-14(13)18-3/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)/b7-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -3.52028  SlogP: 3.2179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243127  Sterimol/B1: 2.38437  Sterimol/B2: 3.75886  Sterimol/B3: 4.66774
  Sterimol/B4: 6.71588  Sterimol/L: 16.8453 
 
 Surface and Volume Properties
  Accessible surface: 536.381  Positive charged surface: 362.249  Negative charged surface: 174.132  Volume: 268.25
  Hydrophobic surface: 381.172  Hydrophilic surface: 155.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02635722
PUBCHEM-ZINC00151163