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MMsINC code: MMs00315165

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O=C1N(C(=O)C2C1C(C=C(C2)C)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H17NO4/c1-9-7-10(2)14-13(8-9)15(19)18(16(14)20)12-5-3-11(4-6-12)17(21)22/h3-7,10,13-14H,8H2,1-2H3,(H,21,22)/p-1/t10-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9087 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.02406	SlogP: 1.1418	Reactive groups: 0

Topological Properties
Globularity: 0.0407811	Sterimol/B1: 2.13945	Sterimol/B2: 2.33707	Sterimol/B3: 4.1923
Sterimol/B4: 6.36974	Sterimol/L: 16.5131

Surface and Volume Properties
Accessible surface: 513.53	Positive charged surface: 284.676	Negative charged surface: 228.854	Volume: 276.375
Hydrophobic surface: 335.233	Hydrophilic surface: 178.297

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:

MMs00315164
ASINEX-ZINC04173852