MMsINC Database Search


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MMsINC code: MMs00400712

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C18H18N2O4/c1-12-19-16-7-2-3-8-17(16)20(12)10-14(21)11-24-15-6-4-5-13(9-15)18(22)23/h2-9,14,21H,10-11H2,1H3,(H,22,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8258 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -3.56291	SlogP: 1.41452	Reactive groups: 0

Topological Properties
Globularity: 0.0784064	Sterimol/B1: 1.9993	Sterimol/B2: 3.98058	Sterimol/B3: 4.56682
Sterimol/B4: 8.35535	Sterimol/L: 17.3451

Surface and Volume Properties
Accessible surface: 579.014	Positive charged surface: 320.639	Negative charged surface: 258.374	Volume: 308.25
Hydrophobic surface: 431.113	Hydrophilic surface: 147.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00400711
ASINEX-ZINC04905089