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PUBCHEM-ZINC06375282

MMsINC code: MMs03691593

Type: Ionized
Formula: C₂₀H₂₁N₂O₅-

SMILES:

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

InChI:

InChI=1/C20H22N2O5/c1-22(20(26)27-14-16-10-6-3-7-11-16)13-18(23)21-17(19(24)25)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,21,23)(H,24,25)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9657 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.397 g/mol	logS: -3.76007	SlogP: 0.99877	Reactive groups: 0

Topological Properties
Globularity: 0.07919	Sterimol/B1: 2.53963	Sterimol/B2: 3.71103	Sterimol/B3: 4.50563
Sterimol/B4: 7.89666	Sterimol/L: 18.2167

Surface and Volume Properties
Accessible surface: 660.791	Positive charged surface: 398.581	Negative charged surface: 262.209	Volume: 355.875
Hydrophobic surface: 517.936	Hydrophilic surface: 142.855

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:

MMs03691592
PUBCHEM-ZINC06375282