MMsINC Database Search


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MMsINC code: MMs02860167

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

OC(CC)(C#Cc1ccc(nc1)C)C

InChI:

InChI=1/C12H15NO/c1-4-12(3,14)8-7-11-6-5-10(2)13-9-11/h5-6,9,14H,4H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3601 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -1.99558	SlogP: 1.90253	Reactive groups: 0

Topological Properties
Globularity: 0.0437729	Sterimol/B1: 2.70803	Sterimol/B2: 3.35111	Sterimol/B3: 3.51498
Sterimol/B4: 4.67927	Sterimol/L: 14.3645

Surface and Volume Properties
Accessible surface: 451.111	Positive charged surface: 298.58	Negative charged surface: 152.531	Volume: 206.25
Hydrophobic surface: 355.634	Hydrophilic surface: 95.477

Pharmacophoric Properties
Hydrogen bond donors: 1	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.