MMsINC Database Search


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MMsINC code: MMs02214919

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)=72.315 kcal/mol

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

Topological Properties
Globularity: 0.121848	Sterimol/B1: 2.16306	Sterimol/B2: 3.88476	Sterimol/B3: 4.14763
Sterimol/B4: 6.57625	Sterimol/L: 15.1339

Surface and Volume Properties
Accessible surface: 504.331	Positive charged surface: 291.526	Negative charged surface: 212.805	Volume: 294
Hydrophobic surface: 379.076	Hydrophilic surface: 125.255

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:

MMs02214918
NCID-ZINC00393578