MMsINC Database Search


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MMsINC code: MMs03334344

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

Oc1cc(NC(=O)C)ccc1CCCC

InChI:

InChI=1/C12H17NO2/c1-3-4-5-10-6-7-11(8-12(10)15)13-9(2)14/h6-8,15H,3-5H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5075 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.93851	SlogP: 2.69317	Reactive groups: 0

Topological Properties
Globularity: 0.0629495	Sterimol/B1: 2.36511	Sterimol/B2: 2.62883	Sterimol/B3: 4.4531
Sterimol/B4: 5.34595	Sterimol/L: 15.2453

Surface and Volume Properties
Accessible surface: 454.33	Positive charged surface: 306.989	Negative charged surface: 147.341	Volume: 219.25
Hydrophobic surface: 335.788	Hydrophilic surface: 118.542

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.