MMsINC Database Search


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MMsINC code: MMs02217252

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O1CCN(CC1)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C12H15NO3/c1-15-11-4-2-10(3-5-11)12(14)13-6-8-16-9-7-13/h2-5H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8687 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.76688	SlogP: 1.1676	Reactive groups: 0

Topological Properties
Globularity: 0.091792	Sterimol/B1: 2.86661	Sterimol/B2: 3.84671	Sterimol/B3: 3.90777
Sterimol/B4: 4.01268	Sterimol/L: 14.2869

Surface and Volume Properties
Accessible surface: 433.809	Positive charged surface: 328.7	Negative charged surface: 105.109	Volume: 214.25
Hydrophobic surface: 376.651	Hydrophilic surface: 57.158

Pharmacophoric Properties
Hydrogen bond donors: 0	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.