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CHEMBRIDGE-ZINC02835855

 MMsINC code: MMs00722756
Type: Neutral
Formula: C13H16O4
SMILES:   O(C(=O)c1ccccc1C(O)=O)CCCCC
InChI:   InChI=1/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -3.29543  SlogP: 2.7318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316298  Sterimol/B1: 2.99758  Sterimol/B2: 3.47644  Sterimol/B3: 4.86257
  Sterimol/B4: 4.97804  Sterimol/L: 15.9026 
 
 Surface and Volume Properties
  Accessible surface: 494.652  Positive charged surface: 328.699  Negative charged surface: 165.953  Volume: 231.25
  Hydrophobic surface: 360.831  Hydrophilic surface: 133.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00722757
CHEMBRIDGE-ZINC02835855