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MMsINC code: MMs03169694

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1ccc(cc1)C(C(C(O)=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C17H16O5/c1-22-13-9-7-12(8-10-13)15(17(20)21)14(16(18)19)11-5-3-2-4-6-11/h2-10,14-15H,1H3,(H,18,19)(H,20,21)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2743 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.04046	SlogP: 2.7318	Reactive groups: 0

Topological Properties
Globularity: 0.216419	Sterimol/B1: 3.07708	Sterimol/B2: 4.6357	Sterimol/B3: 5.63604
Sterimol/B4: 6.37893	Sterimol/L: 13.5757

Surface and Volume Properties
Accessible surface: 516.249	Positive charged surface: 318.571	Negative charged surface: 197.678	Volume: 280.125
Hydrophobic surface: 350.762	Hydrophilic surface: 165.487

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

MMs03169695
PUBCHEM-ZINC04776135