MMsINC Database Search


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MMsINC code: MMs00633557

Type: Ionized
Formula: C₁₇H₁₅N₂O₄-

SMILES:

O=C(C)c1cc(NC(=O)NCc2ccc(cc2)C(=O)[O-])ccc1

InChI:

InChI=1/C17H16N2O4/c1-11(20)14-3-2-4-15(9-14)19-17(23)18-10-12-5-7-13(8-6-12)16(21)22/h2-9H,10H2,1H3,(H,21,22)(H2,18,19,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9952 kcal/mol

Physical Properties
Molecular Weight: 311.317 g/mol	logS: -3.73821	SlogP: 1.8408	Reactive groups: 0

Topological Properties
Globularity: 0.0343872	Sterimol/B1: 3.13416	Sterimol/B2: 3.63862	Sterimol/B3: 3.64657
Sterimol/B4: 5.80481	Sterimol/L: 18.8887

Surface and Volume Properties
Accessible surface: 569.37	Positive charged surface: 299.658	Negative charged surface: 269.712	Volume: 292.125
Hydrophobic surface: 369.836	Hydrophilic surface: 199.534

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:

MMs00633556
CHEMBRIDGE-ZINC00612064