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NCID-ZINC01708484

 MMsINC code: MMs02336298
Type: Neutral
Formula: C13H16O5
SMILES:   O(C)c1cc(ccc1)C(C(CC(O)=O)C(O)=O)C
InChI:   InChI=1/C13H16O5/c1-8(11(13(16)17)7-12(14)15)9-4-3-5-10(6-9)18-2/h3-6,8,11H,7H2,1-2H3,(H,14,15)(H,16,17)/t8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.266 g/mol  logS: -1.61559  SlogP: 1.9742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11744  Sterimol/B1: 2.12427  Sterimol/B2: 2.98982  Sterimol/B3: 4.76145
  Sterimol/B4: 6.99917  Sterimol/L: 14.7694 
 
 Surface and Volume Properties
  Accessible surface: 462.074  Positive charged surface: 317.328  Negative charged surface: 144.746  Volume: 233.875
  Hydrophobic surface: 280.627  Hydrophilic surface: 181.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02336299
NCID-ZINC01708484