MMsINC Database Search


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MMsINC code: MMs00596631

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

Oc1cc(NC(=O)C2CCCCC2)ccc1

InChI:

InChI=1/C13H17NO2/c15-12-8-4-7-11(9-12)14-13(16)10-5-2-1-3-6-10/h4,7-10,15H,1-3,5-6H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.086 kcal/mol

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

Topological Properties
Globularity: 0.0719703	Sterimol/B1: 2.47651	Sterimol/B2: 2.61661	Sterimol/B3: 4.06189
Sterimol/B4: 5.01538	Sterimol/L: 14.1825

Surface and Volume Properties
Accessible surface: 450.919	Positive charged surface: 312.959	Negative charged surface: 137.959	Volume: 223
Hydrophobic surface: 366.798	Hydrophilic surface: 84.121

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.