MMsINC Database Search


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MMsINC code: MMs02366747

Type: Ionized
Formula: C₁₅H₁₀N₂O₅-2

SMILES:

O=C([O-])c1ccc(NC(=O)Nc2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C15H12N2O5/c18-13(19)9-1-5-11(6-2-9)16-15(22)17-12-7-3-10(4-8-12)14(20)21/h1-8H,(H,18,19)(H,20,21)(H2,16,17,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6542 kcal/mol

Physical Properties
Molecular Weight: 298.254 g/mol	logS: -3.71175	SlogP: 0.0576	Reactive groups: 0

Topological Properties
Globularity: 1.81782e-08	Sterimol/B1: 2.09767	Sterimol/B2: 2.09809	Sterimol/B3: 2.85045
Sterimol/B4: 4.87002	Sterimol/L: 18.7358

Surface and Volume Properties
Accessible surface: 517.034	Positive charged surface: 225.17	Negative charged surface: 291.863	Volume: 263
Hydrophobic surface: 279.216	Hydrophilic surface: 237.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02366746
NCID-ZINC01759937