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MMsINC code: MMs00841766

Type: Ionized
Formula: C₁₃H₁₅N₂O₃-

SMILES:

O=C1N(CCN1CC(=O)[O-])Cc1cc(ccc1)C

InChI:

InChI=1/C13H16N2O3/c1-10-3-2-4-11(7-10)8-14-5-6-15(13(14)18)9-12(16)17/h2-4,7H,5-6,8-9H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9081 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -2.0393	SlogP: 0.24892	Reactive groups: 0

Topological Properties
Globularity: 0.0874283	Sterimol/B1: 2.5002	Sterimol/B2: 2.83351	Sterimol/B3: 4.07228
Sterimol/B4: 5.69255	Sterimol/L: 14.8673

Surface and Volume Properties
Accessible surface: 472.102	Positive charged surface: 296.54	Negative charged surface: 175.562	Volume: 240.5
Hydrophobic surface: 341.625	Hydrophilic surface: 130.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00841765
CHEMDIV-ZINC00215744