MMsINC Database Search


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MMsINC code: MMs02217254

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C13H17NO2/c1-16-12-7-5-11(6-8-12)13(15)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8464 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.22955	SlogP: 2.3213	Reactive groups: 0

Topological Properties
Globularity: 0.0782979	Sterimol/B1: 2.82037	Sterimol/B2: 3.28755	Sterimol/B3: 3.40317
Sterimol/B4: 5.38082	Sterimol/L: 14.1719

Surface and Volume Properties
Accessible surface: 441.205	Positive charged surface: 326.348	Negative charged surface: 114.858	Volume: 223.5
Hydrophobic surface: 396.773	Hydrophilic surface: 44.432

Pharmacophoric Properties
Hydrogen bond donors: 0	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.