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MMsINC code: MMs00274287

Type: Ionized
Formula: C₁₂H₁₇N₂O₄-

SMILES:

O=C1N(C2CCCCC2)C(=O)NC1CCC(=O)[O-]

InChI:

InChI=1/C12H18N2O4/c15-10(16)7-6-9-11(17)14(12(18)13-9)8-4-2-1-3-5-8/h8-9H,1-7H2,(H,13,18)(H,15,16)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.00242 kcal/mol

Physical Properties
Molecular Weight: 253.278 g/mol	logS: -1.84561	SlogP: -0.2304	Reactive groups: 0

Topological Properties
Globularity: 0.082694	Sterimol/B1: 3.51619	Sterimol/B2: 3.52041	Sterimol/B3: 3.89452
Sterimol/B4: 4.33925	Sterimol/L: 15.4086

Surface and Volume Properties
Accessible surface: 466.271	Positive charged surface: 302.246	Negative charged surface: 164.025	Volume: 233.625
Hydrophobic surface: 275.462	Hydrophilic surface: 190.809

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

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:

MMs00274286
ASINEX-ZINC02518846