MMsINC Database Search


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MMsINC code: MMs00702870

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

OC1(c2c(N(CC(OC)=O)C1=O)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H18N2O4/c1-12-18(13-7-3-5-9-15(13)21-12)20(25)14-8-4-6-10-16(14)22(19(20)24)11-17(23)26-2/h3-10,21,25H,11H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.234 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.1802	SlogP: 2.54332	Reactive groups: 1

Topological Properties
Globularity: 0.19772	Sterimol/B1: 2.264	Sterimol/B2: 3.70185	Sterimol/B3: 4.84103
Sterimol/B4: 8.82885	Sterimol/L: 15.5895

Surface and Volume Properties
Accessible surface: 567.752	Positive charged surface: 366.699	Negative charged surface: 199.058	Volume: 326.625
Hydrophobic surface: 447.787	Hydrophilic surface: 119.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.