MMsINC Database Search


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MMsINC code: MMs02995198

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O=C1CCCCC1C(=O)Nc1ccccc1

InChI:

InChI=1/C13H15NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5421 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.62432	SlogP: 2.3844	Reactive groups: 0

Topological Properties
Globularity: 0.0766944	Sterimol/B1: 3.17722	Sterimol/B2: 3.23668	Sterimol/B3: 3.57129
Sterimol/B4: 4.00385	Sterimol/L: 14.1193

Surface and Volume Properties
Accessible surface: 431.429	Positive charged surface: 277.904	Negative charged surface: 153.525	Volume: 214.75
Hydrophobic surface: 367.61	Hydrophilic surface: 63.819

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.