MMsINC Database Search


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MMsINC code: MMs00733022

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC(=O)[O-])c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C17H17NO4/c19-16(11-6-13-4-2-1-3-5-13)18-14-7-9-15(10-8-14)22-12-17(20)21/h1-5,7-10H,6,11-12H2,(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)=63.0037 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.60493	SlogP: 1.38657	Reactive groups: 0

Topological Properties
Globularity: 0.0333913	Sterimol/B1: 2.7874	Sterimol/B2: 3.63092	Sterimol/B3: 3.6579
Sterimol/B4: 4.69681	Sterimol/L: 20.0211

Surface and Volume Properties
Accessible surface: 570.782	Positive charged surface: 309.968	Negative charged surface: 260.814	Volume: 287.75
Hydrophobic surface: 421.835	Hydrophilic surface: 148.947

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

search links for this molecule:

Parent related molecule:

MMs00733021
CHEMBRIDGE-ZINC02879525