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MMsINC code: MMs03070327

Type: Ionized
Formula: C₁₈H₁₃NO₄-2

SMILES:

O=C([O-])c1cc2c([nH]c(-c3ccccc3C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C18H15NO4/c1-10-4-2-3-5-12(10)17-14(9-16(20)21)13-8-11(18(22)23)6-7-15(13)19-17/h2-8,19H,9H2,1H3,(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)=69.1304 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -5.06505	SlogP: 0.79919	Reactive groups: 0

Topological Properties
Globularity: 0.124335	Sterimol/B1: 2.17355	Sterimol/B2: 2.47666	Sterimol/B3: 5.33114
Sterimol/B4: 7.08831	Sterimol/L: 15.6508

Surface and Volume Properties
Accessible surface: 517.106	Positive charged surface: 236.121	Negative charged surface: 276.813	Volume: 282.125
Hydrophobic surface: 336.191	Hydrophilic surface: 180.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03070326
PUBCHEM-ZINC03752604