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ACROSORGANICS-ZINC00058172

 MMsINC code: MMs00003565
Type: Neutral
Formula: C9H8O4
SMILES:   Oc1cc(ccc1O)\C=C\C(O)=O
InChI:   InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.159 g/mol  logS: -1.1362  SlogP: 1.1956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00623061  Sterimol/B1: 2.18624  Sterimol/B2: 2.21764  Sterimol/B3: 2.93941
  Sterimol/B4: 4.85298  Sterimol/L: 12.6541 
 
 Surface and Volume Properties
  Accessible surface: 366.524  Positive charged surface: 197.202  Negative charged surface: 169.323  Volume: 160.125
  Hydrophobic surface: 168.158  Hydrophilic surface: 198.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00003566
ACROSORGANICS-ZINC00058172