MMsINC Database Search


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MMsINC code: MMs02677929

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

Oc1ccc(NC(=O)C2CCCCC2)cc1

InChI:

InChI=1/C13H17NO2/c15-12-8-6-11(7-9-12)14-13(16)10-4-2-1-3-5-10/h6-10,15H,1-5H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6408 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -3.07954	SlogP: 2.911	Reactive groups: 0

Topological Properties
Globularity: 0.0670278	Sterimol/B1: 2.77502	Sterimol/B2: 2.85106	Sterimol/B3: 3.63052
Sterimol/B4: 4.49394	Sterimol/L: 14.7494

Surface and Volume Properties
Accessible surface: 450.804	Positive charged surface: 312.611	Negative charged surface: 138.194	Volume: 222.25
Hydrophobic surface: 367.618	Hydrophilic surface: 83.186

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.