MMsINC Database Search


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MMsINC code: MMs03339548

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

O(\N=C(\CCC(=O)[O-])/c1ccccc1)C(=O)C

InChI:

InChI=1/C12H13NO4/c1-9(14)17-13-11(7-8-12(15)16)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)/p-1/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.606 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -2.24061	SlogP: 0.4839	Reactive groups: 0

Topological Properties
Globularity: 0.192818	Sterimol/B1: 3.40031	Sterimol/B2: 3.71993	Sterimol/B3: 3.76792
Sterimol/B4: 7.76936	Sterimol/L: 12.6387

Surface and Volume Properties
Accessible surface: 471.806	Positive charged surface: 256.36	Negative charged surface: 215.446	Volume: 221
Hydrophobic surface: 312.972	Hydrophilic surface: 158.834

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:

MMs03339547
PUBCHEM-ZINC05663732