MMsINC Database Search


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MMsINC code: MMs01959062

Type: Ionized
Formula: C₁₅H₁₇N₂O₄-

SMILES:

O=C(NCC(=O)N1CCC(CC1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H18N2O4/c18-13(17-8-6-12(7-9-17)15(20)21)10-16-14(19)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0989 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -2.16274	SlogP: -0.5951	Reactive groups: 0

Topological Properties
Globularity: 0.0453029	Sterimol/B1: 3.47074	Sterimol/B2: 3.58108	Sterimol/B3: 4.06481
Sterimol/B4: 4.39637	Sterimol/L: 17.1145

Surface and Volume Properties
Accessible surface: 529.858	Positive charged surface: 321.359	Negative charged surface: 208.499	Volume: 271.125
Hydrophobic surface: 364.11	Hydrophilic surface: 165.748

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:

MMs01959061
IBS-ZINC06645566