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CHEMBLOCK-ZINC00077096

 MMsINC code: MMs00494187
Type: Neutral
Formula: C16H12O3
SMILES:   OC(C#CC(O)=O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H12O3/c17-15(18)11-12-16(19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,19H,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.269 g/mol  logS: -3.84788  SlogP: 2.32201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335991  Sterimol/B1: 2.59146  Sterimol/B2: 3.19115  Sterimol/B3: 5.01193
  Sterimol/B4: 9.06651  Sterimol/L: 11.3409 
 
 Surface and Volume Properties
  Accessible surface: 476.36  Positive charged surface: 230.763  Negative charged surface: 245.598  Volume: 245.25
  Hydrophobic surface: 332.874  Hydrophilic surface: 143.486
 
 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


MMs00494188
CHEMBLOCK-ZINC00077096