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MMsINC code: MMs01886115

Type: Ionized
Formula: C₁₉H₁₆O₅-2

SMILES:

O=C(c1cc(ccc1C(=O)[O-])C(C)(C)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H18O5/c1-19(2,3)13-8-9-14(18(23)24)15(10-13)16(20)11-4-6-12(7-5-11)17(21)22/h4-10H,1-3H3,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1104 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.93697	SlogP: 0.9421	Reactive groups: 0

Topological Properties
Globularity: 0.128375	Sterimol/B1: 3.18176	Sterimol/B2: 3.80243	Sterimol/B3: 4.74872
Sterimol/B4: 7.33382	Sterimol/L: 15.3021

Surface and Volume Properties
Accessible surface: 556.063	Positive charged surface: 268.806	Negative charged surface: 287.258	Volume: 306.75
Hydrophobic surface: 318.142	Hydrophilic surface: 237.921

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

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Parent related molecule:

MMs01886114
IBS-ZINC04428187