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MMsINC code: MMs03194741

Type: Ionized
Formula: C₁₉H₁₉N₂O₄-

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2nc1)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H20N2O4/c1-12-7-16-17(8-13(12)2)21(11-20-16)9-14(22)10-25-18-6-4-3-5-15(18)19(23)24/h3-8,11,14,22H,9-10H2,1-2H3,(H,23,24)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3908 kcal/mol

Physical Properties
Molecular Weight: 339.371 g/mol	logS: -4.51846	SlogP: 1.72294	Reactive groups: 0

Topological Properties
Globularity: 0.0639987	Sterimol/B1: 3.7364	Sterimol/B2: 3.91101	Sterimol/B3: 4.53899
Sterimol/B4: 5.89801	Sterimol/L: 17.6845

Surface and Volume Properties
Accessible surface: 587.248	Positive charged surface: 342.879	Negative charged surface: 244.369	Volume: 323.25
Hydrophobic surface: 468.018	Hydrophilic surface: 119.23

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

MMs03194740
PUBCHEM-ZINC05059841