MMsINC Database Search


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MMsINC code: MMs00068438

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C17H17NO5/c1-22-14-7-6-11(8-15(14)23-2)9-16(19)18-13-5-3-4-12(10-13)17(20)21/h3-8,10H,9H2,1-2H3,(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)=79.7446 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -3.74695	SlogP: 1.24847	Reactive groups: 0

Topological Properties
Globularity: 0.12764	Sterimol/B1: 2.09932	Sterimol/B2: 2.54786	Sterimol/B3: 6.23097
Sterimol/B4: 7.28513	Sterimol/L: 16.1694

Surface and Volume Properties
Accessible surface: 569.755	Positive charged surface: 363.15	Negative charged surface: 206.605	Volume: 295.375
Hydrophobic surface: 431.026	Hydrophilic surface: 138.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00068437
ASINEX-ZINC00067922