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MMsINC code: MMs01957089

Type: Ionized
Formula: C₁₇H₁₄O₅-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6587 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -3.40825	SlogP: -0.20573	Reactive groups: 0

Topological Properties
Globularity: 0.0814352	Sterimol/B1: 3.88364	Sterimol/B2: 4.08602	Sterimol/B3: 4.08629
Sterimol/B4: 4.30633	Sterimol/L: 16.8211

Surface and Volume Properties
Accessible surface: 513.317	Positive charged surface: 248.503	Negative charged surface: 264.814	Volume: 278
Hydrophobic surface: 397.312	Hydrophilic surface: 116.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs01957088
IBS-ZINC05577405