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TYGER-ZINC04204247

 MMsINC code: MMs03950740
Type: Neutral
Formula: C15H14O2
SMILES:   OC(=O)c1cc(ccc1)-c1cc(cc(c1)C)C
InChI:   InChI=1/C15H14O2/c1-10-6-11(2)8-14(7-10)12-4-3-5-13(9-12)15(16)17/h3-9H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.275 g/mol  logS: -4.7285  SlogP: 3.66864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00996165  Sterimol/B1: 2.092  Sterimol/B2: 2.51237  Sterimol/B3: 2.51613
  Sterimol/B4: 7.60268  Sterimol/L: 13.736 
 
 Surface and Volume Properties
  Accessible surface: 456.332  Positive charged surface: 243.171  Negative charged surface: 202.541  Volume: 230.875
  Hydrophobic surface: 361.738  Hydrophilic surface: 94.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03950741
TYGER-ZINC04204247