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ACROSORGANICS-ZINC00157058

 MMsINC code: MMs00005546
Type: Neutral
Formula: C10H10O4
SMILES:   OC(=O)Cc1cc(ccc1)CC(O)=O
InChI:   InChI=1/C10H10O4/c11-9(12)5-7-2-1-3-8(4-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -1.44662  SlogP: 0.94074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121895  Sterimol/B1: 2.44697  Sterimol/B2: 2.62795  Sterimol/B3: 3.64324
  Sterimol/B4: 5.93584  Sterimol/L: 11.7191 
 
 Surface and Volume Properties
  Accessible surface: 388.549  Positive charged surface: 242.132  Negative charged surface: 146.416  Volume: 176.75
  Hydrophobic surface: 204.52  Hydrophilic surface: 184.029
 
 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


MMs00005547
ACROSORGANICS-ZINC00157058