MMsINC Database Search


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MMsINC code: MMs02167282

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

OC(CNC(=O)CC(CC(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO4/c21-17(15-9-5-2-6-10-15)13-20-18(22)11-16(12-19(23)24)14-7-3-1-4-8-14/h1-10,16-17,21H,11-13H2,(H,20,22)(H,23,24)/p-1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2641 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.05253	SlogP: 1.2456	Reactive groups: 0

Topological Properties
Globularity: 0.0586999	Sterimol/B1: 2.4147	Sterimol/B2: 3.27203	Sterimol/B3: 3.51323
Sterimol/B4: 9.06473	Sterimol/L: 16.7493

Surface and Volume Properties
Accessible surface: 596.325	Positive charged surface: 345.108	Negative charged surface: 251.217	Volume: 318.875
Hydrophobic surface: 451.172	Hydrophilic surface: 145.153

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02167281
MAYBRIDGE-ZINC04325225