MMsINC Database Search


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MMsINC code: MMs00081869

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O1CCCC1CNC(=O)c1ccccc1C

InChI:

InChI=1/C13H17NO2/c1-10-5-2-3-7-12(10)13(15)14-9-11-6-4-8-16-11/h2-3,5,7,11H,4,6,8-9H2,1H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8926 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.69995	SlogP: 1.90382	Reactive groups: 0

Topological Properties
Globularity: 0.0364729	Sterimol/B1: 1.97724	Sterimol/B2: 2.98318	Sterimol/B3: 3.39525
Sterimol/B4: 6.79721	Sterimol/L: 14.3296

Surface and Volume Properties
Accessible surface: 459.278	Positive charged surface: 321.109	Negative charged surface: 138.169	Volume: 225.5
Hydrophobic surface: 418.522	Hydrophilic surface: 40.756

Pharmacophoric Properties
Hydrogen bond donors: 1	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.