MMsINC Database Search


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MMsINC code: MMs00449743

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

Oc1ccccc1\C=N\C(C(O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c18-13-9-5-4-8-12(13)10-17-14(16(20)21)15(19)11-6-2-1-3-7-11/h1-10,14-15,18-19H,(H,20,21)/p-1/b17-10+/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.833 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -2.94546	SlogP: 0.7587	Reactive groups: 0

Topological Properties
Globularity: 0.170028	Sterimol/B1: 2.48353	Sterimol/B2: 3.21319	Sterimol/B3: 4.4144
Sterimol/B4: 8.42381	Sterimol/L: 12.8658

Surface and Volume Properties
Accessible surface: 496.463	Positive charged surface: 259.075	Negative charged surface: 237.388	Volume: 263.75
Hydrophobic surface: 370.131	Hydrophilic surface: 126.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00449742
AURORAFEINCHEMIE-ZINC02097452