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PUBCHEM-ZINC05379061

 MMsINC code: MMs03251773
Type: Neutral
Formula: C16H16O3
SMILES:   O(Cc1ccccc1)c1cc(C)c(C(O)=O)c(c1)C
InChI:   InChI=1/C16H16O3/c1-11-8-14(9-12(2)15(11)16(17)18)19-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.301 g/mol  logS: -4.1204  SlogP: 3.84704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636192  Sterimol/B1: 2.30462  Sterimol/B2: 3.52244  Sterimol/B3: 3.75565
  Sterimol/B4: 7.1589  Sterimol/L: 15.9747 
 
 Surface and Volume Properties
  Accessible surface: 508.069  Positive charged surface: 289.225  Negative charged surface: 218.844  Volume: 256.125
  Hydrophobic surface: 419.828  Hydrophilic surface: 88.241
 
 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


MMs03251774
PUBCHEM-ZINC05379061