MMsINC Database Search


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MMsINC code: MMs02676426

Type: Ionized
Formula: C₁₃H₁₆NO₅-

SMILES:

O(C)c1cc(ccc1OC)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C13H17NO5/c1-8(15)14-10(13(16)17)6-9-4-5-11(18-2)12(7-9)19-3/h4-5,7,10H,6H2,1-3H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2223 kcal/mol

Physical Properties
Molecular Weight: 266.273 g/mol	logS: -1.95689	SlogP: -0.49913	Reactive groups: 0

Topological Properties
Globularity: 0.188031	Sterimol/B1: 2.16237	Sterimol/B2: 2.45059	Sterimol/B3: 5.18048
Sterimol/B4: 7.63073	Sterimol/L: 13.3628

Surface and Volume Properties
Accessible surface: 498.17	Positive charged surface: 342.795	Negative charged surface: 155.375	Volume: 250.875
Hydrophobic surface: 363.083	Hydrophilic surface: 135.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02676425
PUBCHEM-ZINC00403215