MMsINC Database Search


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MMsINC code: MMs00631901

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)c1ccc(cc1)CN(CC)CC

InChI:

InChI=1/C12H17NO2/c1-3-13(4-2)9-10-5-7-11(8-6-10)12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8606 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.88015	SlogP: 2.493	Reactive groups: 0

Topological Properties
Globularity: 0.115865	Sterimol/B1: 2.06354	Sterimol/B2: 3.42186	Sterimol/B3: 3.72177
Sterimol/B4: 6.51272	Sterimol/L: 13.2187

Surface and Volume Properties
Accessible surface: 438.865	Positive charged surface: 290.034	Negative charged surface: 148.831	Volume: 215.625
Hydrophobic surface: 292.601	Hydrophilic surface: 146.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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.