MMsINC Database Search


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MMsINC code: MMs03876862

Type: Ionized
Formula: C₁₂H₁₂NO₅-

SMILES:

O(C)c1cc(ccc1O)\C=C(/NC(=O)C)\C(=O)[O-]

InChI:

InChI=1/C12H13NO5/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)18-2/h3-6,15H,1-2H3,(H,13,14)(H,16,17)/p-1/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5345 kcal/mol

Physical Properties
Molecular Weight: 250.23 g/mol	logS: -2.05446	SlogP: -0.3723	Reactive groups: 0

Topological Properties
Globularity: 0.0539276	Sterimol/B1: 2.56479	Sterimol/B2: 4.48584	Sterimol/B3: 4.48902
Sterimol/B4: 4.87204	Sterimol/L: 14.2005

Surface and Volume Properties
Accessible surface: 458.132	Positive charged surface: 270.79	Negative charged surface: 187.342	Volume: 226.25
Hydrophobic surface: 296.302	Hydrophilic surface: 161.83

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:

MMs03876861
PUBCHEM-ZINC06856708