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MMsINC code: MMs02255370

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

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

InChI:

InChI=1/C13H17NO3/c1-9(2)13(3,12(16)17)14-11(15)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,15)(H,16,17)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8492 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.84526	SlogP: 0.581	Reactive groups: 0

Topological Properties
Globularity: 0.149839	Sterimol/B1: 2.39583	Sterimol/B2: 3.32717	Sterimol/B3: 4.52507
Sterimol/B4: 6.00404	Sterimol/L: 13.2335

Surface and Volume Properties
Accessible surface: 443.235	Positive charged surface: 244.435	Negative charged surface: 198.8	Volume: 234.125
Hydrophobic surface: 311.463	Hydrophilic surface: 131.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02255369
NCID-ZINC01602529