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MMsINC code: MMs00484830

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

O=C(NC(Cc1c2cc(ccc2[nH]c1)C)C(=O)[O-])C

InChI:

InChI=1/C14H16N2O3/c1-8-3-4-12-11(5-8)10(7-15-12)6-13(14(18)19)16-9(2)17/h3-5,7,13,15H,6H2,1-2H3,(H,16,17)(H,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2927 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -2.61995	SlogP: 0.27339	Reactive groups: 0

Topological Properties
Globularity: 0.261408	Sterimol/B1: 2.42693	Sterimol/B2: 2.90325	Sterimol/B3: 5.36782
Sterimol/B4: 6.67171	Sterimol/L: 12.5396

Surface and Volume Properties
Accessible surface: 465.745	Positive charged surface: 266.195	Negative charged surface: 197.228	Volume: 248.625
Hydrophobic surface: 303.111	Hydrophilic surface: 162.634

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00484829
BACHEM-ZINC04763510