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MMsINC code: MMs00832550

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

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)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5311 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.25801	SlogP: 3.05764	Reactive groups: 0

Topological Properties
Globularity: 0.0467291	Sterimol/B1: 3.35702	Sterimol/B2: 3.76359	Sterimol/B3: 3.78091
Sterimol/B4: 6.80352	Sterimol/L: 19.3806

Surface and Volume Properties
Accessible surface: 611.909	Positive charged surface: 376.658	Negative charged surface: 235.252	Volume: 324.75
Hydrophobic surface: 444.248	Hydrophilic surface: 167.661

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00832551
CHEMDIV-ZINC00098540