MMsINC Database Search


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MMsINC code: MMs00067874

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C17H17NO4/c19-16(10-11-17(20)21)18-14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(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)=48.1786 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.42538	SlogP: 2.0006	Reactive groups: 0

Topological Properties
Globularity: 0.0296343	Sterimol/B1: 2.87294	Sterimol/B2: 3.63203	Sterimol/B3: 3.6572
Sterimol/B4: 4.60827	Sterimol/L: 20.6471

Surface and Volume Properties
Accessible surface: 573.403	Positive charged surface: 321.467	Negative charged surface: 251.936	Volume: 284.75
Hydrophobic surface: 423.709	Hydrophilic surface: 149.694

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:

MMs00067873
ASINEX-ZINC00064856