MMsINC Database Search


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MMsINC code: MMs02524224

Type: Ionized
Formula: C₁₇H₂₂NO₃-

SMILES:

O=C(NCCCc1ccccc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C17H23NO3/c19-16(14-10-4-5-11-15(14)17(20)21)18-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,14-15H,4-6,9-12H2,(H,18,19)(H,20,21)/p-1/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.066 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -3.14632	SlogP: 1.29167	Reactive groups: 0

Topological Properties
Globularity: 0.0719043	Sterimol/B1: 2.69419	Sterimol/B2: 3.62657	Sterimol/B3: 4.4543
Sterimol/B4: 5.74059	Sterimol/L: 16.3173

Surface and Volume Properties
Accessible surface: 552.484	Positive charged surface: 360.609	Negative charged surface: 191.875	Volume: 291.125
Hydrophobic surface: 463.744	Hydrophilic surface: 88.74

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:

MMs02524223
NIH-ZINC02746536