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MMsINC code: MMs00799123

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC)c1cc(ccc1)C(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H17NO4/c1-2-22-15-5-3-4-14(10-15)16(19)18-11-12-6-8-13(9-7-12)17(20)21/h3-10H,2,11H2,1H3,(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)=48.0338 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.90635	SlogP: 1.6452	Reactive groups: 0

Topological Properties
Globularity: 0.0499411	Sterimol/B1: 3.27834	Sterimol/B2: 3.50188	Sterimol/B3: 4.36664
Sterimol/B4: 5.1441	Sterimol/L: 18.9749

Surface and Volume Properties
Accessible surface: 568.35	Positive charged surface: 321.817	Negative charged surface: 246.533	Volume: 287.5
Hydrophobic surface: 401.344	Hydrophilic surface: 167.006

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

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Parent related molecule:

MMs00799122
CHEMBRIDGE-ZINC04841869