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MMsINC code: MMs00931862

Type: Ionized
Formula: C₁₆H₁₅N₂O₄-

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)[O-])CCOC

InChI:

InChI=1/C16H16N2O4/c1-17-12-6-4-3-5-10(12)13-11(16(20)21)9-18(7-8-22-2)15(19)14(13)17/h3-6,9H,7-8H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3671 kcal/mol

Physical Properties
Molecular Weight: 299.306 g/mol	logS: -2.56534	SlogP: 0.7305	Reactive groups: 0

Topological Properties
Globularity: 0.0843082	Sterimol/B1: 1.969	Sterimol/B2: 3.48887	Sterimol/B3: 3.87886
Sterimol/B4: 8.42167	Sterimol/L: 15.0218

Surface and Volume Properties
Accessible surface: 512.948	Positive charged surface: 325.43	Negative charged surface: 182.36	Volume: 277.875
Hydrophobic surface: 397.098	Hydrophilic surface: 115.85

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00931861
CHEMDIV-ZINC04192724