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MMsINC code: MMs00104258

Type: Ionized
Formula: C₁₆H₁₅N₂O₄-

SMILES:

o1nc(-c2ccccc2)c(C(=O)N2CCCC2C(=O)[O-])c1C

InChI:

InChI=1/C16H16N2O4/c1-10-13(14(17-22-10)11-6-3-2-4-7-11)15(19)18-9-5-8-12(18)16(20)21/h2-4,6-7,12H,5,8-9H2,1H3,(H,20,21)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0792 kcal/mol

Physical Properties
Molecular Weight: 299.306 g/mol	logS: -3.58861	SlogP: 1.00452	Reactive groups: 0

Topological Properties
Globularity: 0.111744	Sterimol/B1: 2.39372	Sterimol/B2: 3.43216	Sterimol/B3: 4.15254
Sterimol/B4: 8.58932	Sterimol/L: 13.1106

Surface and Volume Properties
Accessible surface: 498.637	Positive charged surface: 258.98	Negative charged surface: 239.657	Volume: 275
Hydrophobic surface: 382.186	Hydrophilic surface: 116.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00104257
ASINEX-ZINC00269970