MMsINC Database Search


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MMsINC code: MMs00141598

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(C)c1cc(-n2c(C)c(cc2C)C=O)ccc1

InChI:

InChI=1/C14H15NO2/c1-10-7-12(9-16)11(2)15(10)13-5-4-6-14(8-13)17-3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2191 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.22924	SlogP: 2.91524	Reactive groups: 1

Topological Properties
Globularity: 0.106751	Sterimol/B1: 2.35246	Sterimol/B2: 3.15646	Sterimol/B3: 3.84133
Sterimol/B4: 6.88522	Sterimol/L: 14.2584

Surface and Volume Properties
Accessible surface: 457.961	Positive charged surface: 299.66	Negative charged surface: 158.301	Volume: 235
Hydrophobic surface: 377.029	Hydrophilic surface: 80.932

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.