MMsINC Database Search


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MMsINC code: MMs02238466

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(N)C(CC(C(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17NO3/c18-16(19)14(12-7-3-1-4-8-12)11-15(17(20)21)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H2,18,19)(H,20,21)/p-1/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0012 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -3.73502	SlogP: 1.1793	Reactive groups: 0

Topological Properties
Globularity: 0.160322	Sterimol/B1: 2.72761	Sterimol/B2: 3.61314	Sterimol/B3: 4.86081
Sterimol/B4: 7.67331	Sterimol/L: 13.6541

Surface and Volume Properties
Accessible surface: 508.267	Positive charged surface: 266.949	Negative charged surface: 241.318	Volume: 273.375
Hydrophobic surface: 370.039	Hydrophilic surface: 138.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02238465
NCID-ZINC01581035