MMsINC Database Search


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MMsINC code: MMs00292772

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O=C1N(C(=O)C2C1C(C=CC2)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c1-9-3-2-4-12-13(9)15(19)17(14(12)18)11-7-5-10(6-8-11)16(20)21/h2-3,5-9,12-13H,4H2,1H3,(H,20,21)/p-1/t9-,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.935 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -2.69366	SlogP: 0.7517	Reactive groups: 0

Topological Properties
Globularity: 0.0762655	Sterimol/B1: 2.19264	Sterimol/B2: 3.4335	Sterimol/B3: 3.73937
Sterimol/B4: 6.69642	Sterimol/L: 14.0455

Surface and Volume Properties
Accessible surface: 485.47	Positive charged surface: 261.287	Negative charged surface: 224.183	Volume: 260.875
Hydrophobic surface: 295.829	Hydrophilic surface: 189.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00292771
ASINEX-ZINC03899174