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MAYBRIDGE-ZINC00031306

 MMsINC code: MMs02126532
Type: Neutral
Formula: C10H10O4
SMILES:   O1c2cc(ccc2OC1)CCC(O)=O
InChI:   InChI=1/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -1.25277  SlogP: 1.43247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567789  Sterimol/B1: 2.65582  Sterimol/B2: 2.74007  Sterimol/B3: 3.01196
  Sterimol/B4: 4.87401  Sterimol/L: 13.5008 
 
 Surface and Volume Properties
  Accessible surface: 386.706  Positive charged surface: 248.186  Negative charged surface: 138.52  Volume: 176.125
  Hydrophobic surface: 230.055  Hydrophilic surface: 156.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02126533
MAYBRIDGE-ZINC00031306