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APOLLO-ZINC00153747

 MMsINC code: MMs00044110
Type: Neutral
Formula: C10H8O2
SMILES:   OC(=O)C=1c2c(CC=1)cccc2
InChI:   InChI=1/C10H8O2/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-4,6H,5H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.172 g/mol  logS: -2.36701  SlogP: 1.71067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174098  Sterimol/B1: 2.37837  Sterimol/B2: 2.38073  Sterimol/B3: 3.57334
  Sterimol/B4: 4.80092  Sterimol/L: 10.7468 
 
 Surface and Volume Properties
  Accessible surface: 342.995  Positive charged surface: 199.388  Negative charged surface: 143.608  Volume: 155.25
  Hydrophobic surface: 232.402  Hydrophilic surface: 110.593
 
 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


MMs00044111
APOLLO-ZINC00153747