MMsINC Database Search


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MMsINC code: MMs00119427

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(NCCC(=O)[O-])C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17NO3/c19-15(20)11-12-18-17(21)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,11-12H2,(H,18,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.14 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -3.37315	SlogP: 1.0747	Reactive groups: 0

Topological Properties
Globularity: 0.154294	Sterimol/B1: 2.36238	Sterimol/B2: 3.36885	Sterimol/B3: 4.09935
Sterimol/B4: 9.27538	Sterimol/L: 14.32

Surface and Volume Properties
Accessible surface: 536.065	Positive charged surface: 294.068	Negative charged surface: 241.997	Volume: 280.125
Hydrophobic surface: 404.054	Hydrophilic surface: 132.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00119426
ASINEX-ZINC00329731