MMsINC Database Search


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MMsINC code: MMs02451650

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)=48.0528 kcal/mol

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

Topological Properties
Globularity: 0.0480769	Sterimol/B1: 2.85874	Sterimol/B2: 2.96131	Sterimol/B3: 3.30662
Sterimol/B4: 7.56157	Sterimol/L: 13.3013

Surface and Volume Properties
Accessible surface: 456.424	Positive charged surface: 235.931	Negative charged surface: 220.493	Volume: 218.75
Hydrophobic surface: 301.781	Hydrophilic surface: 154.643

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

search links for this molecule:

Parent related molecule:

MMs02451649
NCID-ZINC05328648