MMsINC Database Search


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MMsINC code: MMs00612085

Type: Ionized
Formula: C₁₆H₂₀NO₃-

SMILES:

O=C(Nc1ccc(cc1)CC)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C16H21NO3/c1-2-11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)16(19)20/h7-10,13-14H,2-6H2,1H3,(H,17,18)(H,19,20)/p-1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0172 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -3.92818	SlogP: 1.74377	Reactive groups: 0

Topological Properties
Globularity: 0.0628373	Sterimol/B1: 3.07928	Sterimol/B2: 3.37699	Sterimol/B3: 3.98588
Sterimol/B4: 5.58184	Sterimol/L: 15.8121

Surface and Volume Properties
Accessible surface: 509.554	Positive charged surface: 333.76	Negative charged surface: 175.793	Volume: 272.625
Hydrophobic surface: 404.228	Hydrophilic surface: 105.326

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:

MMs00612084
CHEMBRIDGE-ZINC00398140