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ACROSORGANICS-ZINC00155996

 MMsINC code: MMs00005335
Type: Neutral
Formula: C9H8O3
SMILES:   Oc1cc(ccc1)\C=C\C(O)=O
InChI:   InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5598 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: 0.00375663  Sterimol/B1: 2.12313  Sterimol/B2: 2.21264  Sterimol/B3: 2.54475
  Sterimol/B4: 5.28031  Sterimol/L: 12.1788 
 
 Surface and Volume Properties
  Accessible surface: 356.828  Positive charged surface: 185.433  Negative charged surface: 171.395  Volume: 155.125
  Hydrophobic surface: 202.91  Hydrophilic surface: 153.918
 
 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


MMs00005336
ACROSORGANICS-ZINC00155996