MMsINC Database Search


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MMsINC code: MMs02848067

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(CC(C)=C)c1c(cccc1C)C(=O)N

InChI:

InChI=1/C12H15NO2/c1-8(2)7-15-11-9(3)5-4-6-10(11)12(13)14/h4-6H,1,7H2,2-3H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5058 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.36103	SlogP: 2.04882	Reactive groups: 0

Topological Properties
Globularity: 0.100466	Sterimol/B1: 2.32092	Sterimol/B2: 3.20652	Sterimol/B3: 3.72002
Sterimol/B4: 8.23512	Sterimol/L: 12.1915

Surface and Volume Properties
Accessible surface: 427.529	Positive charged surface: 271.342	Negative charged surface: 156.187	Volume: 212.25
Hydrophobic surface: 306.966	Hydrophilic surface: 120.563

Pharmacophoric Properties
Hydrogen bond donors: 1	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.