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ACROSORGANICS-ZINC00388192

 MMsINC code: MMs00006895
Type: Neutral
Formula: C6H6O3
SMILES:   o1cccc1C(OC)=O
InChI:   InChI=1/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.111 g/mol  logS: -1.51818  SlogP: 1.0662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163406  Sterimol/B1: 2.37472  Sterimol/B2: 2.37539  Sterimol/B3: 3.10035
  Sterimol/B4: 3.80581  Sterimol/L: 10.5354 
 
 Surface and Volume Properties
  Accessible surface: 301.11  Positive charged surface: 178.863  Negative charged surface: 122.247  Volume: 116.875
  Hydrophobic surface: 242.422  Hydrophilic surface: 58.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.