MMsINC Database Search


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MMsINC code: MMs00075555

Type: Ionized
Formula: C₁₇H₂₂NO₃-

SMILES:

O=C(Nc1ccc(cc1)C)C1CCC(C(=O)[O-])(C)C1(C)C

InChI:

InChI=1/C17H23NO3/c1-11-5-7-12(8-6-11)18-14(19)13-9-10-17(4,15(20)21)16(13,2)3/h5-8,13H,9-10H2,1-4H3,(H,18,19)(H,20,21)/p-1/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3545 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -3.8165	SlogP: 2.12592	Reactive groups: 0

Topological Properties
Globularity: 0.101082	Sterimol/B1: 3.85822	Sterimol/B2: 4.073	Sterimol/B3: 4.20793
Sterimol/B4: 4.43048	Sterimol/L: 15.1529

Surface and Volume Properties
Accessible surface: 513.07	Positive charged surface: 309.68	Negative charged surface: 203.389	Volume: 292.75
Hydrophobic surface: 397.297	Hydrophilic surface: 115.773

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

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Parent related molecule:

MMs00075554
ASINEX-ZINC00103701