MMsINC Database Search


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MMsINC code: MMs00628351

Type: Ionized
Formula: C₁₄H₁₀NO₄-

SMILES:

Oc1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H11NO4/c16-12-6-4-9(5-7-12)13(17)15-11-3-1-2-10(8-11)14(18)19/h1-8,16H,(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1469 kcal/mol

Physical Properties
Molecular Weight: 256.237 g/mol	logS: -3.22277	SlogP: 1.008	Reactive groups: 0

Topological Properties
Globularity: 0.0215234	Sterimol/B1: 2.23189	Sterimol/B2: 2.44842	Sterimol/B3: 3.15547
Sterimol/B4: 6.44685	Sterimol/L: 15.7364

Surface and Volume Properties
Accessible surface: 471.297	Positive charged surface: 224.618	Negative charged surface: 246.68	Volume: 231.375
Hydrophobic surface: 295.234	Hydrophilic surface: 176.063

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:

MMs00628350
CHEMBRIDGE-ZINC00474218