MMsINC Database Search


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MMsINC code: MMs03876867

Type: Ionized
Formula: C₁₃H₁₄NO₅-

SMILES:

O(C)c1cc(ccc1OC)\C=C(/NC(=O)C)\C(=O)[O-]

InChI:

InChI=1/C13H15NO5/c1-8(15)14-10(13(16)17)6-9-4-5-11(18-2)12(7-9)19-3/h4-7H,1-3H3,(H,14,15)(H,16,17)/p-1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0967 kcal/mol

Physical Properties
Molecular Weight: 264.257 g/mol	logS: -2.46679	SlogP: -0.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0477454	Sterimol/B1: 2.67066	Sterimol/B2: 3.7505	Sterimol/B3: 4.34834
Sterimol/B4: 5.89991	Sterimol/L: 15.9534

Surface and Volume Properties
Accessible surface: 490.762	Positive charged surface: 321.912	Negative charged surface: 168.85	Volume: 246.625
Hydrophobic surface: 360.576	Hydrophilic surface: 130.186

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03876866
PUBCHEM-ZINC06856712