MMsINC Database Search


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MMsINC code: MMs02668558

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

Oc1cc(ccc1NC(=O)C1CCCCC1)C

InChI:

InChI=1/C14H19NO2/c1-10-7-8-12(13(16)9-10)15-14(17)11-5-3-2-4-6-11/h7-9,11,16H,2-6H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4201 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.55346	SlogP: 3.21942	Reactive groups: 0

Topological Properties
Globularity: 0.0572149	Sterimol/B1: 3.07756	Sterimol/B2: 3.13879	Sterimol/B3: 3.61363
Sterimol/B4: 5.09516	Sterimol/L: 15.2035

Surface and Volume Properties
Accessible surface: 477.923	Positive charged surface: 335.556	Negative charged surface: 142.367	Volume: 241.375
Hydrophobic surface: 402.913	Hydrophilic surface: 75.01

Pharmacophoric Properties
Hydrogen bond donors: 2	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.