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MDPI-ZINC03843409

MMsINC code: MMs02176837

Type: Neutral
Formula: C14H16O5
SMILES:   OC(=O)C(C(C(C=O)(C)C)c1ccccc1)C(O)=O
InChI:   InChI=1/C14H16O5/c1-14(2,8-15)11(9-6-4-3-5-7-9)10(12(16)17)13(18)19/h3-8,10-11H,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.2257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.277 g/mol  logS: -1.36064  SlogP: 1.7807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.27036  Sterimol/B1: 2.24325  Sterimol/B2: 3.67687  Sterimol/B3: 5.28855
  Sterimol/B4: 7.00788  Sterimol/L: 12.0502 
 
 Surface and Volume Properties
  Accessible surface: 436.364  Positive charged surface: 263.599  Negative charged surface: 172.765  Volume: 238.125
  Hydrophobic surface: 231.793  Hydrophilic surface: 204.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02176838
MDPI-ZINC03843409