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MMsINC code: MMs01530555

Type: Neutral
Formula: C₁₆H₁₇N₂O₃-

SMILES:

O=C(\C=C(\NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])/C)C

InChI:

InChI=1/C16H18N2O3/c1-10(7-11(2)19)18-15(16(20)21)8-12-9-17-14-6-4-3-5-13(12)14/h3-7,9,15,17-18H,8H2,1-2H3,(H,20,21)/p-1/b10-7-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4068 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -2.65048	SlogP: 0.91127	Reactive groups: 1

Topological Properties
Globularity: 0.264531	Sterimol/B1: 2.25974	Sterimol/B2: 5.8467	Sterimol/B3: 5.94568
Sterimol/B4: 6.70318	Sterimol/L: 12.435

Surface and Volume Properties
Accessible surface: 501.331	Positive charged surface: 278.993	Negative charged surface: 219.841	Volume: 279.125
Hydrophobic surface: 352.289	Hydrophilic surface: 149.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01530556
ENAMINE-ZINC04013238