MMsINC Database Search


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MMsINC code: MMs00830236

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(C1C2CC(CC2)C1C#N)c1ccccc1

InChI:

InChI=1/C15H15NO/c16-9-13-11-6-7-12(8-11)14(13)15(17)10-4-2-1-3-5-10/h1-5,11-14H,6-8H2/t11-,12+,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9758 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.57612	SlogP: 3.05518	Reactive groups: 0

Topological Properties
Globularity: 0.176749	Sterimol/B1: 3.42727	Sterimol/B2: 3.91598	Sterimol/B3: 4.11833
Sterimol/B4: 4.81424	Sterimol/L: 12.5177

Surface and Volume Properties
Accessible surface: 433.663	Positive charged surface: 251.382	Negative charged surface: 182.282	Volume: 229.25
Hydrophobic surface: 345.871	Hydrophilic surface: 87.792

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.