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MMsINC code: MMs00840481

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(O)=O)c1cccnc1

InChI:

InChI=1/C18H18N2O5/c1-20-16(10-5-4-6-19-9-10)15(18(22)23)11-7-13(24-2)14(25-3)8-12(11)17(20)21/h4-9,15-16H,1-3H3,(H,22,23)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.91 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -2.08981	SlogP: 2.1894	Reactive groups: 0

Topological Properties
Globularity: 0.448299	Sterimol/B1: 2.47572	Sterimol/B2: 5.22224	Sterimol/B3: 6.34223
Sterimol/B4: 7.49812	Sterimol/L: 12.0316

Surface and Volume Properties
Accessible surface: 554.973	Positive charged surface: 422.815	Negative charged surface: 132.158	Volume: 309.5
Hydrophobic surface: 414.522	Hydrophilic surface: 140.451

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00840482
CHEMDIV-ZINC00211541