MMsINC Database Search


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MMsINC code: MMs02350254

Type: Ionized
Formula: C₁₂H₁₀NO₅-

SMILES:

Oc1cc(NC(=O)C)ccc1C(=O)\C=C\C(=O)[O-]

InChI:

InChI=1/C12H11NO5/c1-7(14)13-8-2-3-9(11(16)6-8)10(15)4-5-12(17)18/h2-6,16H,1H3,(H,13,14)(H,17,18)/p-1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4812 kcal/mol

Physical Properties
Molecular Weight: 248.214 g/mol	logS: -2.2994	SlogP: -0.1606	Reactive groups: 1

Topological Properties
Globularity: 0.00886581	Sterimol/B1: 2.34369	Sterimol/B2: 2.52125	Sterimol/B3: 3.53541
Sterimol/B4: 5.39124	Sterimol/L: 16.1219

Surface and Volume Properties
Accessible surface: 449.708	Positive charged surface: 216.522	Negative charged surface: 233.187	Volume: 218.75
Hydrophobic surface: 223.509	Hydrophilic surface: 226.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02350252
NCID-ZINC01726539