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MMsINC code: MMs01995234

Type: Ionized
Formula: C₁₆H₁₅N₂O₃-

SMILES:

O=C(Nc1ccc(cc1)-c1ccc(N)cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H16N2O3/c17-13-5-1-11(2-6-13)12-3-7-14(8-4-12)18-15(19)9-10-16(20)21/h1-8H,9-10,17H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4272 kcal/mol

Physical Properties
Molecular Weight: 283.307 g/mol	logS: -3.75436	SlogP: 1.4044	Reactive groups: 0

Topological Properties
Globularity: 0.0180964	Sterimol/B1: 2.13891	Sterimol/B2: 2.86507	Sterimol/B3: 3.37535
Sterimol/B4: 4.47177	Sterimol/L: 19.5191

Surface and Volume Properties
Accessible surface: 542.407	Positive charged surface: 308.184	Negative charged surface: 229.044	Volume: 273.875
Hydrophobic surface: 339.891	Hydrophilic surface: 202.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01995233
IFLAB-ZINC02697082