MMsINC Database Search


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MMsINC code: MMs00888936

Type: Ionized
Formula: C₁₇H₂₂N₃O₅-

SMILES:

O(C(C)(C)C)C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H23N3O5/c1-17(2,3)25-16(24)20-10-8-19(9-11-20)15(23)18-13-6-4-12(5-7-13)14(21)22/h4-7H,8-11H2,1-3H3,(H,18,23)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5926 kcal/mol

Physical Properties
Molecular Weight: 348.379 g/mol	logS: -2.82592	SlogP: 1.1347	Reactive groups: 0

Topological Properties
Globularity: 0.0346886	Sterimol/B1: 2.47246	Sterimol/B2: 4.21918	Sterimol/B3: 4.51914
Sterimol/B4: 4.75761	Sterimol/L: 19.6077

Surface and Volume Properties
Accessible surface: 618.074	Positive charged surface: 400.745	Negative charged surface: 217.329	Volume: 329.75
Hydrophobic surface: 421.017	Hydrophilic surface: 197.057

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:

MMs00888935
CHEMDIV-ZINC02908102