MMsINC Database Search


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MMsINC code: MMs01259167

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O1CCN(CC1)C(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C13H17NO2/c1-10-3-4-12(9-11(10)2)13(15)14-5-7-16-8-6-14/h3-4,9H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2514 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.66434	SlogP: 1.77584	Reactive groups: 0

Topological Properties
Globularity: 0.0983034	Sterimol/B1: 2.8747	Sterimol/B2: 3.44149	Sterimol/B3: 3.49388
Sterimol/B4: 5.25418	Sterimol/L: 13.2237

Surface and Volume Properties
Accessible surface: 440.771	Positive charged surface: 315.197	Negative charged surface: 125.574	Volume: 223.875
Hydrophobic surface: 393.634	Hydrophilic surface: 47.137

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.