MMsINC Database Search


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MMsINC code: MMs03024989

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(CCOCC)c1ccccc1C(=O)N

InChI:

InChI=1/C11H15NO3/c1-2-14-7-8-15-10-6-4-3-5-9(10)11(12)13/h3-6H,2,7-8H2,1H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7071 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.15723	SlogP: 1.2008	Reactive groups: 0

Topological Properties
Globularity: 0.0593903	Sterimol/B1: 2.42343	Sterimol/B2: 4.20553	Sterimol/B3: 4.3154
Sterimol/B4: 5.38775	Sterimol/L: 13.6642

Surface and Volume Properties
Accessible surface: 449.146	Positive charged surface: 321.846	Negative charged surface: 127.301	Volume: 207.875
Hydrophobic surface: 326.205	Hydrophilic surface: 122.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.