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MMsINC code: MMs00166389

Type: Ionized
Formula: C₁₅H₁₇N₂O₅-

SMILES:

O1CCN(CC1)C(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C15H18N2O5/c18-13(5-6-14(19)20)16-12-3-1-11(2-4-12)15(21)17-7-9-22-10-8-17/h1-4H,5-10H2,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.562 kcal/mol

Physical Properties
Molecular Weight: 305.31 g/mol	logS: -1.93872	SlogP: -0.3724	Reactive groups: 0

Topological Properties
Globularity: 0.0581737	Sterimol/B1: 2.39203	Sterimol/B2: 3.39075	Sterimol/B3: 3.97165
Sterimol/B4: 4.95035	Sterimol/L: 18.8938

Surface and Volume Properties
Accessible surface: 549.294	Positive charged surface: 355.521	Negative charged surface: 193.774	Volume: 279.375
Hydrophobic surface: 362.62	Hydrophilic surface: 186.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00166388
ASINEX-ZINC00794623