MMsINC Database Search


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MMsINC code: MMs01314874

Type: Ionized
Formula: C₁₃H₁₀NO₄-

SMILES:

O=C1N(C(=O)C(C)=C1C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H11NO4/c1-7-8(2)12(16)14(11(7)15)10-5-3-9(4-6-10)13(17)18/h3-6H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3858 kcal/mol

Physical Properties
Molecular Weight: 244.226 g/mol	logS: -2.7867	SlogP: 0.2597	Reactive groups: 1

Topological Properties
Globularity: 0.00985742	Sterimol/B1: 2.37207	Sterimol/B2: 2.37359	Sterimol/B3: 2.41115
Sterimol/B4: 5.68739	Sterimol/L: 14.0002

Surface and Volume Properties
Accessible surface: 436.943	Positive charged surface: 206.37	Negative charged surface: 230.573	Volume: 221.75
Hydrophobic surface: 283.021	Hydrophilic surface: 153.922

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01314873
ENAMINE-ZINC03223694