MMsINC Database Search


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MMsINC code: MMs00253642

Type: Ionized
Formula: C₁₅H₁₉N₂O₄-

SMILES:

O=C(NCCC(=O)[O-])c1ccccc1NC(=O)C(C)(C)C

InChI:

InChI=1/C15H20N2O4/c1-15(2,3)14(21)17-11-7-5-4-6-10(11)13(20)16-9-8-12(18)19/h4-7H,8-9H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9627 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -2.48398	SlogP: 0.541	Reactive groups: 0

Topological Properties
Globularity: 0.0542522	Sterimol/B1: 3.34917	Sterimol/B2: 3.8749	Sterimol/B3: 4.18523
Sterimol/B4: 7.60084	Sterimol/L: 15.636

Surface and Volume Properties
Accessible surface: 543.292	Positive charged surface: 328.168	Negative charged surface: 215.124	Volume: 281.625
Hydrophobic surface: 348.364	Hydrophilic surface: 194.928

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00253641
ASINEX-ZINC01410293