MMsINC Database Search


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MMsINC code: MMs01725080

Type: Neutral
Formula: C₁₁H₁₅NO₅

SMILES:

O(CC(O)COC(=O)N)c1ccccc1OC

InChI:

InChI=1/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2275 kcal/mol

Physical Properties
Molecular Weight: 241.243 g/mol	logS: -1.63848	SlogP: 0.5302	Reactive groups: 0

Topological Properties
Globularity: 0.0248893	Sterimol/B1: 2.38055	Sterimol/B2: 2.56477	Sterimol/B3: 3.50967
Sterimol/B4: 7.34955	Sterimol/L: 15.3551

Surface and Volume Properties
Accessible surface: 487.889	Positive charged surface: 345.677	Negative charged surface: 142.212	Volume: 223.25
Hydrophobic surface: 303.977	Hydrophilic surface: 183.912

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.