MMsINC Database Search


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MMsINC code: MMs00059473

Type: Ionized
Formula: C₁₇H₁₅N₂O₄-

SMILES:

O=C(Nc1ccc(N(C(=O)C)C)cc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H16N2O4/c1-11(20)19(2)13-9-7-12(8-10-13)18-16(21)14-5-3-4-6-15(14)17(22)23/h3-10H,1-2H3,(H,18,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9043 kcal/mol

Physical Properties
Molecular Weight: 311.317 g/mol	logS: -3.68818	SlogP: 1.2851	Reactive groups: 0

Topological Properties
Globularity: 0.0147201	Sterimol/B1: 2.9693	Sterimol/B2: 3.15846	Sterimol/B3: 3.30947
Sterimol/B4: 5.5179	Sterimol/L: 17.7016

Surface and Volume Properties
Accessible surface: 535.112	Positive charged surface: 298.327	Negative charged surface: 236.785	Volume: 289.875
Hydrophobic surface: 401.545	Hydrophilic surface: 133.567

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:

MMs00059472
ASINEX-ZINC00027914