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CHEMBLOCK-ZINC00873736

 MMsINC code: MMs00509437
Type: Neutral
Formula: C8H10O3
SMILES:   o1c(ccc1C(O)=O)CCC
InChI:   InChI=1/C8H10O3/c1-2-3-6-4-5-7(11-6)8(9)10/h4-5H,2-3H2,1H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -2.13623  SlogP: 1.93027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565171  Sterimol/B1: 2.51467  Sterimol/B2: 3.11555  Sterimol/B3: 3.11663
  Sterimol/B4: 4.5524  Sterimol/L: 11.8636 
 
 Surface and Volume Properties
  Accessible surface: 358.131  Positive charged surface: 225.867  Negative charged surface: 132.265  Volume: 150.375
  Hydrophobic surface: 221.587  Hydrophilic surface: 136.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00509438
CHEMBLOCK-ZINC00873736