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MMsINC code: MMs02234800

Type: Ionized
Formula: C₁₆H₂₁N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)N(CC(=O)NC(C(C)C)C(=O)[O-])C

InChI:

InChI=1/C16H22N2O5/c1-11(2)14(15(20)21)17-13(19)9-18(3)16(22)23-10-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3,(H,17,19)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5778 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -2.66145	SlogP: 0.4121	Reactive groups: 0

Topological Properties
Globularity: 0.0497301	Sterimol/B1: 2.69103	Sterimol/B2: 3.48091	Sterimol/B3: 3.73523
Sterimol/B4: 6.37401	Sterimol/L: 18.1602

Surface and Volume Properties
Accessible surface: 600.413	Positive charged surface: 380.544	Negative charged surface: 219.868	Volume: 312.875
Hydrophobic surface: 418.591	Hydrophilic surface: 181.822

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

search links for this molecule:

Parent related molecule:

MMs02234799
NCID-ZINC01576183