MMsINC Database Search


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MMsINC code: MMs00841667

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1ccc(NC(OC(C)C)=O)cc1

InChI:

InChI=1/C11H15NO3/c1-8(2)15-11(13)12-9-4-6-10(14-3)7-5-9/h4-8H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2123 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.36859	SlogP: 2.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0533316	Sterimol/B1: 2.0751	Sterimol/B2: 3.72695	Sterimol/B3: 4.08005
Sterimol/B4: 4.82917	Sterimol/L: 15.5393

Surface and Volume Properties
Accessible surface: 446.184	Positive charged surface: 314.62	Negative charged surface: 131.565	Volume: 209
Hydrophobic surface: 342.35	Hydrophilic surface: 103.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.