MMsINC Database Search


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MMsINC code: MMs02551124

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=C(C(CCC)C#N)c1ccccc1

InChI:

InChI=1/C12H13NO/c1-2-6-11(9-13)12(14)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5794 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -3.18129	SlogP: 2.80918	Reactive groups: 0

Topological Properties
Globularity: 0.0645725	Sterimol/B1: 2.4308	Sterimol/B2: 3.6784	Sterimol/B3: 4.06154
Sterimol/B4: 5.14404	Sterimol/L: 13.6328

Surface and Volume Properties
Accessible surface: 412.14	Positive charged surface: 228.393	Negative charged surface: 183.747	Volume: 199.625
Hydrophobic surface: 301.934	Hydrophilic surface: 110.206

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.