MMsINC Database Search


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MMsINC code: MMs01340628

Type: Ionized
Formula: C₁₁H₁₂NO₅-

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C11H13NO5/c1-16-8-3-7(4-9(5-8)17-2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4286 kcal/mol

Physical Properties
Molecular Weight: 238.219 g/mol	logS: -1.88806	SlogP: -0.8165	Reactive groups: 0

Topological Properties
Globularity: 0.0263496	Sterimol/B1: 2.42339	Sterimol/B2: 2.44792	Sterimol/B3: 2.92887
Sterimol/B4: 7.45054	Sterimol/L: 14.3219

Surface and Volume Properties
Accessible surface: 458.991	Positive charged surface: 308.839	Negative charged surface: 150.152	Volume: 216.25
Hydrophobic surface: 304.389	Hydrophilic surface: 154.602

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:

MMs01340627
ENAMINE-ZINC03267950