MMsINC Database Search


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MMsINC code: MMs02364889

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

Oc1cc(NC(OCCC(C)C)=O)ccc1

InChI:

InChI=1/C12H17NO3/c1-9(2)6-7-16-12(15)13-10-4-3-5-11(14)8-10/h3-5,8-9,14H,6-7H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9284 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.86126	SlogP: 2.9868	Reactive groups: 0

Topological Properties
Globularity: 0.0219367	Sterimol/B1: 2.56868	Sterimol/B2: 2.83	Sterimol/B3: 3.15542
Sterimol/B4: 5.57134	Sterimol/L: 15.8713

Surface and Volume Properties
Accessible surface: 472.623	Positive charged surface: 321.573	Negative charged surface: 151.05	Volume: 224.875
Hydrophobic surface: 321.736	Hydrophilic surface: 150.887

Pharmacophoric Properties
Hydrogen bond donors: 2	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.