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NCID-ZINC01620211

 MMsINC code: MMs02268471
Type: Neutral
Formula: C8H8O2
SMILES:   OC1=CC=CC(=CC1=O)C
InChI:   InChI=1/C8H8O2/c1-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.15 g/mol  logS: -1.59267  SlogP: 1.5135  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0189962  Sterimol/B1: 2.37478  Sterimol/B2: 2.37532  Sterimol/B3: 4.24823
  Sterimol/B4: 4.34122  Sterimol/L: 9.83309 
 
 Surface and Volume Properties
  Accessible surface: 311.217  Positive charged surface: 169.255  Negative charged surface: 141.963  Volume: 134.5
  Hydrophobic surface: 222.962  Hydrophilic surface: 88.255
 
 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: no related molecules available.