MMsINC Database Search


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MMsINC code: MMs00522897

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

Oc1c(cccc1NC(=O)c1ccccc1C)C(=O)[O-]

InChI:

InChI=1/C15H13NO4/c1-9-5-2-3-6-10(9)14(18)16-12-8-4-7-11(13(12)17)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0419 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -3.69669	SlogP: 1.31642	Reactive groups: 0

Topological Properties
Globularity: 0.0546298	Sterimol/B1: 2.18936	Sterimol/B2: 2.2732	Sterimol/B3: 3.98112
Sterimol/B4: 6.3722	Sterimol/L: 14.9574

Surface and Volume Properties
Accessible surface: 480.606	Positive charged surface: 238.676	Negative charged surface: 241.93	Volume: 247
Hydrophobic surface: 344.148	Hydrophilic surface: 136.458

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

search links for this molecule:

Parent related molecule:

MMs00522896
CHEMBLOCK-ZINC01429472