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MMsINC code: MMs01957088

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(CC(Cc1ccccc1)(C(O)=O)C(O)=O)c1ccccc1

InChI:

InChI=1/C17H16O5/c18-15(19)17(16(20)21,11-13-7-3-1-4-8-13)12-22-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9034 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -2.88735	SlogP: 2.46367	Reactive groups: 0

Topological Properties
Globularity: 0.0937666	Sterimol/B1: 3.63195	Sterimol/B2: 4.02447	Sterimol/B3: 4.5147
Sterimol/B4: 4.51699	Sterimol/L: 16.4101

Surface and Volume Properties
Accessible surface: 525.326	Positive charged surface: 290.839	Negative charged surface: 234.488	Volume: 280.875
Hydrophobic surface: 398.039	Hydrophilic surface: 127.287

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01957089
IBS-ZINC05577405