MMsINC Database Search


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MMsINC code: MMs02142438

Type: Ionized
Formula: C₁₇H₂₃N₂O₄-

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)CC(CC(=O)[O-])(C)C

InChI:

InChI=1/C17H24N2O4/c1-17(2,12-16(21)22)11-15(20)18-13-5-3-4-6-14(13)19-7-9-23-10-8-19/h3-6H,7-12H2,1-2H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8038 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.0582	SlogP: 1.018	Reactive groups: 0

Topological Properties
Globularity: 0.0859765	Sterimol/B1: 2.52526	Sterimol/B2: 4.61733	Sterimol/B3: 4.85192
Sterimol/B4: 6.52436	Sterimol/L: 14.5436

Surface and Volume Properties
Accessible surface: 561.648	Positive charged surface: 377.201	Negative charged surface: 184.447	Volume: 314.375
Hydrophobic surface: 403.35	Hydrophilic surface: 158.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02142437
MAYBRIDGE-ZINC00153613