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MMsINC code: MMs03457259

Type: Ionized
Formula: C₁₆H₂₀N₂O₅-2

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)CN(CC(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C16H22N2O5/c1-16(2,3)11-4-6-12(7-5-11)17-13(19)8-18(9-14(20)21)10-15(22)23/h4-7H,8-10H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.667 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -4.01702	SlogP: -1.2756	Reactive groups: 0

Topological Properties
Globularity: 0.0527646	Sterimol/B1: 2.50195	Sterimol/B2: 3.24736	Sterimol/B3: 4.72374
Sterimol/B4: 5.66436	Sterimol/L: 16.8021

Surface and Volume Properties
Accessible surface: 559.722	Positive charged surface: 318.046	Negative charged surface: 241.676	Volume: 302.375
Hydrophobic surface: 326.25	Hydrophilic surface: 233.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs03457258
PUBCHEM-ZINC05950662