MMsINC Database Search


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MMsINC code: MMs02965809

Type: Ionized
Formula: C₁₆H₁₁N₂O₄-

SMILES:

O=C1N(c2ccc(cc2)CC(=O)[O-])C(=O)Nc2c1cccc2

InChI:

InChI=1/C16H12N2O4/c19-14(20)9-10-5-7-11(8-6-10)18-15(21)12-3-1-2-4-13(12)17-16(18)22/h1-8H,9H2,(H,17,22)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2127 kcal/mol

Physical Properties
Molecular Weight: 295.274 g/mol	logS: -3.94709	SlogP: 1.17127	Reactive groups: 0

Topological Properties
Globularity: 0.0232165	Sterimol/B1: 2.63731	Sterimol/B2: 3.06314	Sterimol/B3: 3.36376
Sterimol/B4: 6.06568	Sterimol/L: 16.1111

Surface and Volume Properties
Accessible surface: 503.183	Positive charged surface: 251.927	Negative charged surface: 251.257	Volume: 263.625
Hydrophobic surface: 324.379	Hydrophilic surface: 178.804

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02965808
PUBCHEM-ZINC02952522