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MMsINC code: MMs00466073

Type: Ionized
Formula: C₁₉H₁₅O₄-

SMILES:

O(C(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)[O-])cccc3)C

InChI:

InChI=1/C19H16O4/c1-23-19(22)17-15-12-8-4-2-6-10(12)14(16(17)18(20)21)11-7-3-5-9-13(11)15/h2-9,14-17H,1H3,(H,20,21)/p-1/t14-,15+,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6002 kcal/mol

Physical Properties
Molecular Weight: 307.325 g/mol	logS: -3.42062	SlogP: 1.4327	Reactive groups: 0

Topological Properties
Globularity: 0.353156	Sterimol/B1: 3.25901	Sterimol/B2: 4.22068	Sterimol/B3: 4.97885
Sterimol/B4: 7.90918	Sterimol/L: 12.9234

Surface and Volume Properties
Accessible surface: 512.018	Positive charged surface: 303.79	Negative charged surface: 208.228	Volume: 288.375
Hydrophobic surface: 416.022	Hydrophilic surface: 95.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00466072
AURORAFEINCHEMIE-ZINC04072614