MMsINC Database Search


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MMsINC code: MMs00069876

Type: Ionized
Formula: C₁₆H₁₃N₂O₄-

SMILES:

o1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7332 kcal/mol

Physical Properties
Molecular Weight: 297.29 g/mol	logS: -3.65814	SlogP: 0.85187	Reactive groups: 0

Topological Properties
Globularity: 0.0302719	Sterimol/B1: 2.27751	Sterimol/B2: 3.59651	Sterimol/B3: 4.26223
Sterimol/B4: 5.52762	Sterimol/L: 16.3357

Surface and Volume Properties
Accessible surface: 511.519	Positive charged surface: 260.592	Negative charged surface: 247.514	Volume: 271.5
Hydrophobic surface: 359.406	Hydrophilic surface: 152.113

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00069875
ASINEX-ZINC00075070