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CHEMBLOCK-ZINC00608899

 MMsINC code: MMs00505588
Type: Neutral
Formula: C13H16O4
SMILES:   O1CCC(CC1)(C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C13H16O4/c1-16-11-4-2-10(3-5-11)13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -1.91027  SlogP: 1.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109677  Sterimol/B1: 3.48028  Sterimol/B2: 3.66194  Sterimol/B3: 3.98481
  Sterimol/B4: 4.60879  Sterimol/L: 13.0949 
 
 Surface and Volume Properties
  Accessible surface: 431.15  Positive charged surface: 317.39  Negative charged surface: 113.76  Volume: 225.875
  Hydrophobic surface: 340.174  Hydrophilic surface: 90.976
 
 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


MMs00505589
CHEMBLOCK-ZINC00608899