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MMsINC code: MMs00832549

Type: Ionized
Formula: C₁₉H₁₉N₂O₄-

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2nc1)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H20N2O4/c1-12-7-17-18(8-13(12)2)21(11-20-17)9-15(22)10-25-16-5-3-14(4-6-16)19(23)24/h3-8,11,15,22H,9-10H2,1-2H3,(H,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1787 kcal/mol

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

Topological Properties
Globularity: 0.0445113	Sterimol/B1: 3.33399	Sterimol/B2: 4.0018	Sterimol/B3: 4.37456
Sterimol/B4: 5.01682	Sterimol/L: 19.8843

Surface and Volume Properties
Accessible surface: 608.758	Positive charged surface: 354.457	Negative charged surface: 254.3	Volume: 324.875
Hydrophobic surface: 453.088	Hydrophilic surface: 155.67

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:

MMs00832548
CHEMDIV-ZINC00098535