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MMsINC code: MMs00420322

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O=C1N(C(=O)C2C1CC(CC2)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H17NO4/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(4-6-11)16(20)21/h3-6,9,12-13H,2,7-8H2,1H3,(H,20,21)/p-1/t9-,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2669 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -3.85798	SlogP: 0.9757	Reactive groups: 0

Topological Properties
Globularity: 0.0427629	Sterimol/B1: 2.24181	Sterimol/B2: 3.01228	Sterimol/B3: 4.38685
Sterimol/B4: 5.06507	Sterimol/L: 15.8372

Surface and Volume Properties
Accessible surface: 487.736	Positive charged surface: 276.09	Negative charged surface: 211.646	Volume: 265.75
Hydrophobic surface: 319.535	Hydrophilic surface: 168.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00420321
ASINEX-ZINC04976713