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ACROSORGANICS-ZINC00001011

 MMsINC code: MMs00002579
Type: Neutral
Formula: C7H6O2
SMILES:   OC(=O)c1ccccc1
InChI:   InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.123 g/mol  logS: -1.35428  SlogP: 1.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.4435e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09861  Sterimol/B3: 3.58094
  Sterimol/B4: 3.9514  Sterimol/L: 9.84462 
 
 Surface and Volume Properties
  Accessible surface: 290.505  Positive charged surface: 151.496  Negative charged surface: 139.008  Volume: 118.25
  Hydrophobic surface: 195.185  Hydrophilic surface: 95.32
 
 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


MMs00002580
ACROSORGANICS-ZINC00001011