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MMsINC code: MMs02947819

Type: Ionized
Formula: C₁₇H₂₂NO₃-

SMILES:

O=C(NCc1ccc(cc1)CC)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C17H23NO3/c1-2-12-7-9-13(10-8-12)11-18-16(19)14-5-3-4-6-15(14)17(20)21/h7-10,14-15H,2-6,11H2,1H3,(H,18,19)(H,20,21)/p-1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6198 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -3.87222	SlogP: 1.68787	Reactive groups: 0

Topological Properties
Globularity: 0.0712285	Sterimol/B1: 3.21459	Sterimol/B2: 4.01505	Sterimol/B3: 4.25311
Sterimol/B4: 5.37937	Sterimol/L: 16.7118

Surface and Volume Properties
Accessible surface: 545.791	Positive charged surface: 369.101	Negative charged surface: 176.69	Volume: 291.25
Hydrophobic surface: 426.396	Hydrophilic surface: 119.395

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:

MMs02947818
PUBCHEM-ZINC02868893