MMsINC Database Search


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MMsINC code: MMs02144631

Type: Ionized
Formula: C₁₃H₁₂NO₅-

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C(/C#N)\C(=O)[O-]

InChI:

InChI=1/C13H13NO5/c1-17-10-5-8(4-9(7-14)13(15)16)6-11(18-2)12(10)19-3/h4-6H,1-3H3,(H,15,16)/p-1/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0494 kcal/mol

Physical Properties
Molecular Weight: 262.241 g/mol	logS: -2.65865	SlogP: 0.369284	Reactive groups: 0

Topological Properties
Globularity: 0.0868267	Sterimol/B1: 2.08414	Sterimol/B2: 3.45576	Sterimol/B3: 3.89268
Sterimol/B4: 9.43456	Sterimol/L: 13.9645

Surface and Volume Properties
Accessible surface: 488.584	Positive charged surface: 332.733	Negative charged surface: 155.851	Volume: 243.25
Hydrophobic surface: 317.697	Hydrophilic surface: 170.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs02144630
MAYBRIDGE-ZINC00163669