MMsINC Database Search


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MMsINC code: MMs03202082

Type: Ionized
Formula: C₁₃H₁₄NO₅-

SMILES:

Oc1ccc(cc1)C(N\C(=C\C(OC)=O)\C)C(=O)[O-]

InChI:

InChI=1/C13H15NO5/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9/h3-7,12,14-15H,1-2H3,(H,17,18)/p-1/b8-7-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1231 kcal/mol

Physical Properties
Molecular Weight: 264.257 g/mol	logS: -2.00662	SlogP: -0.0549	Reactive groups: 0

Topological Properties
Globularity: 0.177669	Sterimol/B1: 2.39056	Sterimol/B2: 2.44193	Sterimol/B3: 6.42349
Sterimol/B4: 6.64482	Sterimol/L: 14.3996

Surface and Volume Properties
Accessible surface: 491.114	Positive charged surface: 289.924	Negative charged surface: 201.19	Volume: 245.25
Hydrophobic surface: 322.055	Hydrophilic surface: 169.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03202080
PUBCHEM-ZINC05114017