MMsINC Database Search


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MMsINC code: MMs00095857

Type: Ionized
Formula: C₁₇H₁₂NO₄-

SMILES:

O=C1N(C(CC(=O)[O-])c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H13NO4/c19-15(20)10-14(11-6-2-1-3-7-11)18-16(21)12-8-4-5-9-13(12)17(18)22/h1-9,14H,10H2,(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2536 kcal/mol

Physical Properties
Molecular Weight: 294.286 g/mol	logS: -3.84084	SlogP: 1.2594	Reactive groups: 0

Topological Properties
Globularity: 0.221719	Sterimol/B1: 2.25183	Sterimol/B2: 3.59013	Sterimol/B3: 4.69
Sterimol/B4: 8.48033	Sterimol/L: 13.1147

Surface and Volume Properties
Accessible surface: 500.777	Positive charged surface: 240.809	Negative charged surface: 259.968	Volume: 269
Hydrophobic surface: 363.998	Hydrophilic surface: 136.779

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:

MMs00095856
ASINEX-ZINC00236340