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MMsINC code: MMs02214923

Type: Ionized
Formula: C₁₇H₂₂NO₃-

SMILES:

O=C(Nc1ccccc1C)C1CCC(C(=O)[O-])(C)C1(C)C

InChI:

InChI=1/C17H23NO3/c1-11-7-5-6-8-13(11)18-14(19)12-9-10-17(4,15(20)21)16(12,2)3/h5-8,12H,9-10H2,1-4H3,(H,18,19)(H,20,21)/p-1/t12-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7854 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -3.50305	SlogP: 2.12592	Reactive groups: 0

Topological Properties
Globularity: 0.124824	Sterimol/B1: 2.1416	Sterimol/B2: 3.68096	Sterimol/B3: 4.82516
Sterimol/B4: 6.63249	Sterimol/L: 14.4321

Surface and Volume Properties
Accessible surface: 502.856	Positive charged surface: 296.714	Negative charged surface: 206.142	Volume: 293.75
Hydrophobic surface: 388.472	Hydrophilic surface: 114.384

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:

MMs02214922
NCID-ZINC00393580