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MMsINC code: MMs01875640

Type: Ionized
Formula: C₁₇H₁₄O₆-2

SMILES:

Oc1c(cc(cc1C)Cc1cc(C(=O)[O-])c(O)c(c1)C)C(=O)[O-]

InChI:

InChI=1/C17H16O6/c1-8-3-10(6-12(14(8)18)16(20)21)5-11-4-9(2)15(19)13(7-11)17(22)23/h3-4,6-7,18-19H,5H2,1-2H3,(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9645 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -3.558	SlogP: 0.03241	Reactive groups: 0

Topological Properties
Globularity: 0.126238	Sterimol/B1: 3.38021	Sterimol/B2: 3.55463	Sterimol/B3: 4.25518
Sterimol/B4: 7.69119	Sterimol/L: 13.2549

Surface and Volume Properties
Accessible surface: 527.617	Positive charged surface: 265.218	Negative charged surface: 262.399	Volume: 279.375
Hydrophobic surface: 310.14	Hydrophilic surface: 217.477

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01875639
IBS-ZINC04028795