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MMsINC code: MMs02357056

Type: Neutral
Formula: C₁₃H₁₄O₆

SMILES:

O1c2cc(ccc2OC1)CC(CC(O)=O)C(OC)=O

InChI:

InChI=1/C13H14O6/c1-17-13(16)9(6-12(14)15)4-8-2-3-10-11(5-8)19-7-18-10/h2-3,5,9H,4,6-7H2,1H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1848 kcal/mol

Physical Properties
Molecular Weight: 266.249 g/mol	logS: -1.41742	SlogP: 1.22167	Reactive groups: 0

Topological Properties
Globularity: 0.0888982	Sterimol/B1: 2.38021	Sterimol/B2: 3.24996	Sterimol/B3: 3.68119
Sterimol/B4: 6.78377	Sterimol/L: 14.5341

Surface and Volume Properties
Accessible surface: 481.969	Positive charged surface: 326.467	Negative charged surface: 155.501	Volume: 236.75
Hydrophobic surface: 308.707	Hydrophilic surface: 173.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02357057
NCID-ZINC01734786