MMsINC Database Search


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MMsINC code: MMs02104465

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(C(C(=O)C)C)c1ccccc1-n1cccc1

InChI:

InChI=1/C14H15NO2/c1-11(16)12(2)17-14-8-4-3-7-13(14)15-9-5-6-10-15/h3-10,12H,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2377 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.26227	SlogP: 2.8336	Reactive groups: 0

Topological Properties
Globularity: 0.109514	Sterimol/B1: 2.22626	Sterimol/B2: 4.46065	Sterimol/B3: 5.16233
Sterimol/B4: 5.80474	Sterimol/L: 11.9604

Surface and Volume Properties
Accessible surface: 459.877	Positive charged surface: 256.332	Negative charged surface: 203.545	Volume: 234.875
Hydrophobic surface: 379.206	Hydrophilic surface: 80.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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.