MMsINC Database Search


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MMsINC code: MMs00600687

Type: Ionized
Formula: C₁₆H₁₃N₂O₄-

SMILES:

O=C(NNC(=O)c1cc(ccc1)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H14N2O4/c1-10-5-4-6-11(9-10)14(19)17-18-15(20)12-7-2-3-8-13(12)16(21)22/h2-9H,1H3,(H,17,19)(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4489 kcal/mol

Physical Properties
Molecular Weight: 297.29 g/mol	logS: -4.28717	SlogP: 0.43332	Reactive groups: 0

Topological Properties
Globularity: 0.057332	Sterimol/B1: 2.45105	Sterimol/B2: 3.25875	Sterimol/B3: 4.67597
Sterimol/B4: 5.21989	Sterimol/L: 17.0762

Surface and Volume Properties
Accessible surface: 530.229	Positive charged surface: 265.249	Negative charged surface: 264.981	Volume: 270.875
Hydrophobic surface: 375.24	Hydrophilic surface: 154.989

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:

MMs00600686
CHEMBRIDGE-ZINC00280881