MMsINC Database Search


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MMsINC code: MMs00319248

Type: Ionized
Formula: C₁₃H₁₃N₂O₄-

SMILES:

O(C)c1cc2c(ncc(C(=O)[O-])c2NCCO)cc1

InChI:

InChI=1/C13H14N2O4/c1-19-8-2-3-11-9(6-8)12(14-4-5-16)10(7-15-11)13(17)18/h2-3,6-7,16H,4-5H2,1H3,(H,14,15)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8756 kcal/mol

Physical Properties
Molecular Weight: 261.257 g/mol	logS: -1.84757	SlogP: 0.0111	Reactive groups: 0

Topological Properties
Globularity: 0.0365946	Sterimol/B1: 2.58335	Sterimol/B2: 2.9706	Sterimol/B3: 3.48156
Sterimol/B4: 6.59457	Sterimol/L: 12.5295

Surface and Volume Properties
Accessible surface: 455.796	Positive charged surface: 306.59	Negative charged surface: 144.082	Volume: 233.75
Hydrophobic surface: 313.955	Hydrophilic surface: 141.841

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs00319247
ASINEX-ZINC04226229