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MMsINC code: MMs00761336

Type: Ionized
Formula: C₁₅H₁₁NO₄-2

SMILES:

O=C([O-])c1ccccc1NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H13NO4/c17-14(18)11-7-5-10(6-8-11)9-16-13-4-2-1-3-12(13)15(19)20/h1-8,16H,9H2,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0905 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -3.40894	SlogP: 0.2921	Reactive groups: 0

Topological Properties
Globularity: 0.0742845	Sterimol/B1: 3.64015	Sterimol/B2: 3.6407	Sterimol/B3: 3.71512
Sterimol/B4: 5.36052	Sterimol/L: 15.504

Surface and Volume Properties
Accessible surface: 493.001	Positive charged surface: 228.116	Negative charged surface: 264.885	Volume: 247.875
Hydrophobic surface: 320.92	Hydrophilic surface: 172.081

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:

MMs00761335
CHEMBRIDGE-ZINC04078869