MMsINC Database Search


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MMsINC code: MMs01230179

Type: Ionized
Formula: C₁₁H₁₂NO₅-

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C11H13NO5/c1-16-8-4-3-7(5-9(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)=60.7684 kcal/mol

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

Topological Properties
Globularity: 0.0274258	Sterimol/B1: 2.03646	Sterimol/B2: 2.63986	Sterimol/B3: 2.70046
Sterimol/B4: 7.32931	Sterimol/L: 14.5767

Surface and Volume Properties
Accessible surface: 466.659	Positive charged surface: 317.122	Negative charged surface: 149.537	Volume: 216.75
Hydrophobic surface: 313.859	Hydrophilic surface: 152.8

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:

MMs01230178
ENAMINE-ZINC00409471