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MAYBRIDGE-ZINC00158279

 MMsINC code: MMs02143546
Type: Neutral
Formula: C10H10O3
SMILES:   Oc1c(cccc1C(O)=O)CC=C
InChI:   InChI=1/C10H10O3/c1-2-4-7-5-3-6-8(9(7)11)10(12)13/h2-3,5-6,11H,1,4H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -2.15049  SlogP: 1.81887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825091  Sterimol/B1: 2.40023  Sterimol/B2: 3.57997  Sterimol/B3: 3.67015
  Sterimol/B4: 5.00011  Sterimol/L: 12.0992 
 
 Surface and Volume Properties
  Accessible surface: 377.367  Positive charged surface: 225.856  Negative charged surface: 151.511  Volume: 173.125
  Hydrophobic surface: 203.23  Hydrophilic surface: 174.137
 
 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


MMs02143547
MAYBRIDGE-ZINC00158279