MMsINC Database Search


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MMsINC code: MMs02639864

Type: Ionized
Formula: C₁₅H₁₅N₂O₄-

SMILES:

O=C1CC(CC(=O)C1=CNc1ncccc1C(=O)[O-])(C)C

InChI:

InChI=1/C15H16N2O4/c1-15(2)6-11(18)10(12(19)7-15)8-17-13-9(14(20)21)4-3-5-16-13/h3-5,8H,6-7H2,1-2H3,(H,16,17)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4781 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -2.55406	SlogP: 0.6991	Reactive groups: 1

Topological Properties
Globularity: 0.043753	Sterimol/B1: 1.969	Sterimol/B2: 4.40313	Sterimol/B3: 4.71333
Sterimol/B4: 4.99201	Sterimol/L: 15.4265

Surface and Volume Properties
Accessible surface: 498.664	Positive charged surface: 287.597	Negative charged surface: 211.066	Volume: 265.875
Hydrophobic surface: 308.787	Hydrophilic surface: 189.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02639863
PUBCHEM-ZINC00210852