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APOLLO-ZINC02574056

 MMsINC code: MMs00054819
Type: Neutral
Formula: C14H12O2
SMILES:   OC(=O)c1cc(ccc1)-c1ccccc1C
InChI:   InChI=1/C14H12O2/c1-10-5-2-3-8-13(10)11-6-4-7-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.248 g/mol  logS: -4.25458  SlogP: 3.36022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090566  Sterimol/B1: 2.22674  Sterimol/B2: 2.27082  Sterimol/B3: 4.07367
  Sterimol/B4: 6.21046  Sterimol/L: 13.2548 
 
 Surface and Volume Properties
  Accessible surface: 422.943  Positive charged surface: 233.609  Negative charged surface: 187.018  Volume: 213.625
  Hydrophobic surface: 326.351  Hydrophilic surface: 96.592
 
 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


MMs00054820
APOLLO-ZINC02574056