MMsINC Database Search


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MMsINC code: MMs00276324

Type: Ionized
Formula: C₁₄H₁₂NO₄-

SMILES:

o1cccc1C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H13NO4/c16-13(12-7-4-8-19-12)15-11(14(17)18)9-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,15,16)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4128 kcal/mol

Physical Properties
Molecular Weight: 258.253 g/mol	logS: -3.36824	SlogP: 0.37057	Reactive groups: 0

Topological Properties
Globularity: 0.149062	Sterimol/B1: 2.51525	Sterimol/B2: 3.43563	Sterimol/B3: 3.66345
Sterimol/B4: 8.6075	Sterimol/L: 12.2512

Surface and Volume Properties
Accessible surface: 478.604	Positive charged surface: 235.143	Negative charged surface: 243.461	Volume: 241.75
Hydrophobic surface: 357.866	Hydrophilic surface: 120.738

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

search links for this molecule:

Parent related molecule:

MMs00276323
ASINEX-ZINC02689502