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CHEMBLOCK-ZINC00095144

 MMsINC code: MMs00497121
Type: Neutral
Formula: C16H16O3
SMILES:   Oc1ccc(cc1C(O)=O)C(C)(C)c1ccccc1
InChI:   InChI=1/C16H16O3/c1-16(2,11-6-4-3-5-7-11)12-8-9-14(17)13(10-12)15(18)19/h3-10,17H,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.301 g/mol  logS: -4.13915  SlogP: 3.4163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23602  Sterimol/B1: 2.04434  Sterimol/B2: 3.04663  Sterimol/B3: 5.67824
  Sterimol/B4: 6.4028  Sterimol/L: 13.2662 
 
 Surface and Volume Properties
  Accessible surface: 469.756  Positive charged surface: 281.251  Negative charged surface: 188.504  Volume: 251.875
  Hydrophobic surface: 305.437  Hydrophilic surface: 164.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00497122
CHEMBLOCK-ZINC00095144