MMsINC Database Search


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MMsINC code: MMs02485858

Type: Ionized
Formula: C₂₀H₂₁N₂O₅+

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1CC(=O)NCC[NH+](C)C

InChI:

InChI=1/C20H20N2O5/c1-22(2)8-7-21-15(24)10-11-9-14(23)16-17(18(11)25)20(27)13-6-4-3-5-12(13)19(16)26/h3-6,9,23,25H,7-8,10H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4939 kcal/mol

Physical Properties
Molecular Weight: 369.397 g/mol	logS: -3.2422	SlogP: -0.32363	Reactive groups: 0

Topological Properties
Globularity: 0.0536625	Sterimol/B1: 2.06594	Sterimol/B2: 4.51315	Sterimol/B3: 5.58228
Sterimol/B4: 6.20178	Sterimol/L: 18.2633

Surface and Volume Properties
Accessible surface: 616.002	Positive charged surface: 433.12	Negative charged surface: 182.882	Volume: 343
Hydrophobic surface: 414.715	Hydrophilic surface: 201.287

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02485857
NCID-ZINC05665503