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MMsINC code: MMs01970739

Type: Ionized
Formula: C₁₄H₁₅N₂O₅-

SMILES:

O(C)c1c2c([nH]c(c2)C(=O)NCCC(=O)[O-])c(OC)cc1

InChI:

InChI=1/C14H16N2O5/c1-20-10-3-4-11(21-2)13-8(10)7-9(16-13)14(19)15-6-5-12(17)18/h3-4,7,16H,5-6H2,1-2H3,(H,15,19)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6273 kcal/mol

Physical Properties
Molecular Weight: 291.283 g/mol	logS: -2.2128	SlogP: 0.0549	Reactive groups: 0

Topological Properties
Globularity: 0.0115718	Sterimol/B1: 2.39175	Sterimol/B2: 2.40553	Sterimol/B3: 2.56968
Sterimol/B4: 8.99008	Sterimol/L: 16.1784

Surface and Volume Properties
Accessible surface: 536.345	Positive charged surface: 356.041	Negative charged surface: 174.328	Volume: 264
Hydrophobic surface: 359.248	Hydrophilic surface: 177.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01970738
IBS-ZINC06760257