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MMsINC code: MMs03458108

Type: Ionized
Formula: C₁₉H₁₆NO₄-

SMILES:

O(CC)c1cc(ccc1O)\C=C(/C(=O)[O-])\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17NO4/c1-2-24-18-10-12(7-8-17(18)21)9-14(19(22)23)15-11-20-16-6-4-3-5-13(15)16/h3-11,20-21H,2H2,1H3,(H,22,23)/p-1/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3648 kcal/mol

Physical Properties
Molecular Weight: 322.34 g/mol	logS: -4.20358	SlogP: 2.5627	Reactive groups: 0

Topological Properties
Globularity: 0.0905209	Sterimol/B1: 2.52653	Sterimol/B2: 3.62967	Sterimol/B3: 4.4079
Sterimol/B4: 7.72122	Sterimol/L: 16.3084

Surface and Volume Properties
Accessible surface: 577.932	Positive charged surface: 324.859	Negative charged surface: 248.304	Volume: 305.625
Hydrophobic surface: 403.987	Hydrophilic surface: 173.945

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

MMs03458107
PUBCHEM-ZINC05953450