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PUBCHEM-ZINC06522976

 MMsINC code: MMs03781198
Type: Neutral
Formula: C15H16O4
SMILES:   Oc1c(O)c(c2c(cc(cc2)C)c1C(C)C)C(O)=O
InChI:   InChI=1/C15H16O4/c1-7(2)11-10-6-8(3)4-5-9(10)12(15(18)19)14(17)13(11)16/h4-7,16-17H,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.289 g/mol  logS: -4.17309  SlogP: 3.38102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115599  Sterimol/B1: 2.11084  Sterimol/B2: 3.48231  Sterimol/B3: 3.76288
  Sterimol/B4: 9.16449  Sterimol/L: 10.799 
 
 Surface and Volume Properties
  Accessible surface: 470.325  Positive charged surface: 276.074  Negative charged surface: 185.845  Volume: 245.875
  Hydrophobic surface: 273.118  Hydrophilic surface: 197.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03781199
PUBCHEM-ZINC06522976