MMsINC Database Search


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MMsINC code: MMs00401177

Type: Ionized
Formula: C₁₅H₁₀NO₄-

SMILES:

O=C1N(C(C(=O)[O-])C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C15H11NO4/c1-8(15(19)20)16-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(16)18/h2-8H,1H3,(H,19,20)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5404 kcal/mol

Physical Properties
Molecular Weight: 268.248 g/mol	logS: -4.39611	SlogP: 0.5742	Reactive groups: 0

Topological Properties
Globularity: 0.0752184	Sterimol/B1: 2.32789	Sterimol/B2: 4.82544	Sterimol/B3: 5.11284
Sterimol/B4: 5.41594	Sterimol/L: 12.6091

Surface and Volume Properties
Accessible surface: 442.954	Positive charged surface: 208.472	Negative charged surface: 223.912	Volume: 239
Hydrophobic surface: 295.603	Hydrophilic surface: 147.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00401176
ASINEX-ZINC04905922