MMsINC Database Search


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MMsINC code: MMs02249937

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

OC(=O)CNC1CCCCC1c1ccccc1

InChI:

InChI=1/C14H19NO2/c16-14(17)10-15-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,16,17)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9964 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.32662	SlogP: 2.387	Reactive groups: 0

Topological Properties
Globularity: 0.216035	Sterimol/B1: 2.57217	Sterimol/B2: 3.54002	Sterimol/B3: 4.1108
Sterimol/B4: 8.59269	Sterimol/L: 11.8227

Surface and Volume Properties
Accessible surface: 464.052	Positive charged surface: 309.623	Negative charged surface: 154.429	Volume: 239.75
Hydrophobic surface: 357.758	Hydrophilic surface: 106.294

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.