MMsINC Database Search


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MMsINC code: MMs00214029

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O=C1N(C(=O)C2C1CC(=CC2)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(4-6-11)16(20)21/h2-6,12-13H,7-8H2,1H3,(H,20,21)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2295 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -2.50884	SlogP: 0.8958	Reactive groups: 0

Topological Properties
Globularity: 0.0858402	Sterimol/B1: 2.5328	Sterimol/B2: 2.68916	Sterimol/B3: 4.94298
Sterimol/B4: 5.59856	Sterimol/L: 15.4995

Surface and Volume Properties
Accessible surface: 488.951	Positive charged surface: 263.752	Negative charged surface: 225.199	Volume: 262.75
Hydrophobic surface: 324.581	Hydrophilic surface: 164.37

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00214028
ASINEX-ZINC00904314