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MMsINC code: MMs00013882

Type: Ionized
Formula: C₁₅H₁₉N₂O₅-

SMILES:

O=C(Nc1c(cc(cc1C)C)C)C[NH+](CC(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C15H20N2O5/c1-9-4-10(2)15(11(3)5-9)16-12(18)6-17(7-13(19)20)8-14(21)22/h4-5H,6-8H2,1-3H3,(H,16,18)(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4985 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -2.76791	SlogP: -3.06494	Reactive groups: 0

Topological Properties
Globularity: 0.107179	Sterimol/B1: 3.60819	Sterimol/B2: 4.34652	Sterimol/B3: 5.51639
Sterimol/B4: 5.74763	Sterimol/L: 15.4479

Surface and Volume Properties
Accessible surface: 544.013	Positive charged surface: 308.992	Negative charged surface: 235.02	Volume: 291.375
Hydrophobic surface: 347.405	Hydrophilic surface: 196.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

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Parent related molecule:

MMs00013881
ACROSORGANICS-ZINC02516938