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IBS-ZINC02310708

 MMsINC code: MMs01829385
Type: Neutral
Formula: C14H18O5
SMILES:   O(C(=O)COCCC(C)C)c1ccccc1C(O)=O
InChI:   InChI=1/C14H18O5/c1-10(2)7-8-18-9-13(15)19-12-6-4-3-5-11(12)14(16)17/h3-6,10H,7-9H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.293 g/mol  logS: -3.4025  SlogP: 2.3529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489945  Sterimol/B1: 2.67005  Sterimol/B2: 4.01806  Sterimol/B3: 4.20994
  Sterimol/B4: 5.34281  Sterimol/L: 16.7824 
 
 Surface and Volume Properties
  Accessible surface: 528.267  Positive charged surface: 348.709  Negative charged surface: 179.558  Volume: 257.625
  Hydrophobic surface: 367.49  Hydrophilic surface: 160.777
 
 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


MMs01829386
IBS-ZINC02310708