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ACROSORGANICS-ZINC00039811

 MMsINC code: MMs00002980
Type: Neutral
Formula: C9H8O3
SMILES:   Oc1ccc(cc1)\C=C\C(O)=O
InChI:   InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.16 g/mol  logS: -1.49815  SlogP: 1.49  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00384161  Sterimol/B1: 2.15054  Sterimol/B2: 2.16908  Sterimol/B3: 2.51998
  Sterimol/B4: 5.18668  Sterimol/L: 12.6747 
 
 Surface and Volume Properties
  Accessible surface: 354.368  Positive charged surface: 185.021  Negative charged surface: 169.346  Volume: 153.75
  Hydrophobic surface: 200.922  Hydrophilic surface: 153.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00002981
ACROSORGANICS-ZINC00039811