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MMsINC code: MMs01957947

Type: Ionized
Formula: C₁₅H₁₇N₂O₅-

SMILES:

O(C)c1ccc(cc1)CCN1C(=O)C(NC1=O)CCC(=O)[O-]

InChI:

InChI=1/C15H18N2O5/c1-22-11-4-2-10(3-5-11)8-9-17-14(20)12(16-15(17)21)6-7-13(18)19/h2-5,12H,6-9H2,1H3,(H,16,21)(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2118 kcal/mol

Physical Properties
Molecular Weight: 305.31 g/mol	logS: -2.25422	SlogP: -0.31183	Reactive groups: 0

Topological Properties
Globularity: 0.0430039	Sterimol/B1: 3.46711	Sterimol/B2: 3.70952	Sterimol/B3: 4.09107
Sterimol/B4: 4.38257	Sterimol/L: 19.2487

Surface and Volume Properties
Accessible surface: 554.904	Positive charged surface: 344.808	Negative charged surface: 210.097	Volume: 283
Hydrophobic surface: 347.015	Hydrophilic surface: 207.889

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

MMs01957946
IBS-ZINC06624015