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NCID-ZINC05051972

 MMsINC code: MMs02433616
Type: Neutral
Formula: C15H16O4
SMILES:   O1c2c(ccc(c2)C)C(CCCC(O)=O)=C(C)C1=O
InChI:   InChI=1/C15H16O4/c1-9-6-7-12-11(4-3-5-14(16)17)10(2)15(18)19-13(12)8-9/h6-8H,3-5H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.289 g/mol  logS: -3.54636  SlogP: 2.94242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700076  Sterimol/B1: 2.75957  Sterimol/B2: 3.38038  Sterimol/B3: 3.42651
  Sterimol/B4: 7.52235  Sterimol/L: 14.0659 
 
 Surface and Volume Properties
  Accessible surface: 483.721  Positive charged surface: 280.627  Negative charged surface: 203.094  Volume: 250.375
  Hydrophobic surface: 326.117  Hydrophilic surface: 157.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02433617
NCID-ZINC05051972