MMsINC Database Search


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MMsINC code: MMs00484524

Type: Ionized
Formula: C₁₇H₁₉N₂O₅-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1c2c(n(c1)C=O)cccc2)C(=O)[O-]

InChI:

InChI=1/C17H20N2O5/c1-17(2,3)24-16(23)18-13(15(21)22)8-11-9-19(10-20)14-7-5-4-6-12(11)14/h4-7,9-10,13H,8H2,1-3H3,(H,18,23)(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5812 kcal/mol

Physical Properties
Molecular Weight: 331.348 g/mol	logS: -3.37472	SlogP: 0.86527	Reactive groups: 0

Topological Properties
Globularity: 0.168557	Sterimol/B1: 3.5822	Sterimol/B2: 3.97611	Sterimol/B3: 4.10028
Sterimol/B4: 8.17859	Sterimol/L: 13.7465

Surface and Volume Properties
Accessible surface: 551.761	Positive charged surface: 322.261	Negative charged surface: 226.716	Volume: 311.875
Hydrophobic surface: 334.814	Hydrophilic surface: 216.947

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:

MMs00484523
BACHEM-ZINC02575505