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MMsINC code: MMs00840484

Type: Ionized
Formula: C₁₈H₁₇N₂O₅-

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)/p-1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.132 kcal/mol

Physical Properties
Molecular Weight: 341.343 g/mol	logS: -2.35026	SlogP: 0.8547	Reactive groups: 0

Topological Properties
Globularity: 0.230332	Sterimol/B1: 2.50359	Sterimol/B2: 3.09307	Sterimol/B3: 6.48284
Sterimol/B4: 7.8862	Sterimol/L: 13.5944

Surface and Volume Properties
Accessible surface: 547.351	Positive charged surface: 400.478	Negative charged surface: 146.873	Volume: 310.875
Hydrophobic surface: 423.134	Hydrophilic surface: 124.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00840483
CHEMDIV-ZINC00211544