MMsINC Database Search


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MMsINC code: MMs02132427

Type: Ionized
Formula: C₁₅H₁₅N₂O₄-

SMILES:

o1nc(-c2ccccc2)c(CNC(=O)CCC(=O)[O-])c1C

InChI:

InChI=1/C15H16N2O4/c1-10-12(9-16-13(18)7-8-14(19)20)15(17-21-10)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8677 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -2.90606	SlogP: 1.06272	Reactive groups: 0

Topological Properties
Globularity: 0.0624968	Sterimol/B1: 2.22174	Sterimol/B2: 3.58873	Sterimol/B3: 3.73971
Sterimol/B4: 9.24816	Sterimol/L: 15.7553

Surface and Volume Properties
Accessible surface: 530.631	Positive charged surface: 278.013	Negative charged surface: 252.617	Volume: 271
Hydrophobic surface: 359.457	Hydrophilic surface: 171.174

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:

MMs02132426
MAYBRIDGE-ZINC00105506