MMsINC Database Search


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MMsINC code: MMs00409981

Type: Ionized
Formula: C₁₇H₁₃N₂O₄-

SMILES:

o1c2cc(NC(=O)CCC(=O)[O-])ccc2nc1-c1ccccc1

InChI:

InChI=1/C17H14N2O4/c20-15(8-9-16(21)22)18-12-6-7-13-14(10-12)23-17(19-13)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5318 kcal/mol

Physical Properties
Molecular Weight: 309.301 g/mol	logS: -4.92277	SlogP: 1.9634	Reactive groups: 0

Topological Properties
Globularity: 0.00350998	Sterimol/B1: 2.37012	Sterimol/B2: 2.37089	Sterimol/B3: 3.52225
Sterimol/B4: 5.56513	Sterimol/L: 20.2975

Surface and Volume Properties
Accessible surface: 560.921	Positive charged surface: 303.327	Negative charged surface: 257.595	Volume: 283.125
Hydrophobic surface: 379	Hydrophilic surface: 181.921

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:

MMs00409980
ASINEX-ZINC04945047