MMsINC Database Search


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MMsINC code: MMs00081919

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O1CCCC1CNC(=O)c1cc(ccc1)C

InChI:

InChI=1/C13H17NO2/c1-10-4-2-5-11(8-10)13(15)14-9-12-6-3-7-16-12/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4532 kcal/mol

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

Topological Properties
Globularity: 0.0332858	Sterimol/B1: 2.85389	Sterimol/B2: 3.00608	Sterimol/B3: 3.33755
Sterimol/B4: 5.31733	Sterimol/L: 15.5239

Surface and Volume Properties
Accessible surface: 468.511	Positive charged surface: 320.529	Negative charged surface: 147.982	Volume: 226.375
Hydrophobic surface: 417.085	Hydrophilic surface: 51.426

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.