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MMsINC code: MMs03680797

Type: Ionized
Formula: C₁₃H₁₅N₂O₃-

SMILES:

O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)[O-]

InChI:

InChI=1/C13H16N2O3/c1-3-7(2)11-12(16)15-10-6-8(13(17)18)4-5-9(10)14-11/h4-7,11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/p-1/t7-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8993 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -3.00809	SlogP: 0.8288	Reactive groups: 0

Topological Properties
Globularity: 0.0842208	Sterimol/B1: 3.21959	Sterimol/B2: 3.88931	Sterimol/B3: 3.93181
Sterimol/B4: 4.45296	Sterimol/L: 15.1175

Surface and Volume Properties
Accessible surface: 452.9	Positive charged surface: 264.727	Negative charged surface: 188.172	Volume: 236.875
Hydrophobic surface: 250.753	Hydrophilic surface: 202.147

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03680796
PUBCHEM-ZINC06350843