MMsINC Database Search


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MMsINC code: MMs02627268

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC(CCC1)C

InChI:

InChI=1/C14H19NO2/c1-11-4-3-9-15(10-11)14(16)12-5-7-13(17-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9287 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.43132	SlogP: 2.5673	Reactive groups: 0

Topological Properties
Globularity: 0.0810675	Sterimol/B1: 2.92201	Sterimol/B2: 3.2067	Sterimol/B3: 3.72668
Sterimol/B4: 4.82297	Sterimol/L: 15.23

Surface and Volume Properties
Accessible surface: 467.862	Positive charged surface: 341.243	Negative charged surface: 126.62	Volume: 239.875
Hydrophobic surface: 402.407	Hydrophilic surface: 65.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.