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BACHEM-ZINC04521518

MMsINC code: MMs00484720

Type: Ionized
Formula: C₂₀H₂₀N₃O₆-

SMILES:

o1cccc1\C=C\C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)[O-]

InChI:

InChI=1/C20H21N3O6/c24-17(9-8-15-7-4-10-29-15)23-16(11-14-5-2-1-3-6-14)20(28)22-12-18(25)21-13-19(26)27/h1-10,16H,11-13H2,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/p-1/b9-8+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4453 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.395 g/mol	logS: -4.2192	SlogP: -0.99743	Reactive groups: 0

Topological Properties
Globularity: 0.0523235	Sterimol/B1: 2.17059	Sterimol/B2: 3.54952	Sterimol/B3: 3.94301
Sterimol/B4: 9.63978	Sterimol/L: 21.6561

Surface and Volume Properties
Accessible surface: 707.316	Positive charged surface: 384.942	Negative charged surface: 322.374	Volume: 369.625
Hydrophobic surface: 478.141	Hydrophilic surface: 229.175

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00484719
BACHEM-ZINC04521518