MMsINC Database Search


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MMsINC code: MMs01534368

Type: Ionized
Formula: C₁₃H₁₃N₂O₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)N(C1C)c1ccc(cc1)C

InChI:

InChI=1/C13H14N2O4/c1-8-3-5-10(6-4-8)15-9(2)12(18)14(13(15)19)7-11(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9825 kcal/mol

Physical Properties
Molecular Weight: 261.257 g/mol	logS: -2.80978	SlogP: -0.09798	Reactive groups: 0

Topological Properties
Globularity: 0.0607942	Sterimol/B1: 3.41222	Sterimol/B2: 3.41837	Sterimol/B3: 3.64229
Sterimol/B4: 5.55424	Sterimol/L: 14.6264

Surface and Volume Properties
Accessible surface: 471.679	Positive charged surface: 250.813	Negative charged surface: 220.866	Volume: 236.625
Hydrophobic surface: 302.566	Hydrophilic surface: 169.113

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01534367
ENAMINE-ZINC04206637