MMsINC Database Search


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MMsINC code: MMs02348919

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

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

InChI:

InChI=1/C12H13NO/c1-10(14)7-8-12(9-13)11-5-3-2-4-6-11/h2-6,12H,7-8H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5628 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.09424	SlogP: 2.66298	Reactive groups: 1

Topological Properties
Globularity: 0.10384	Sterimol/B1: 2.59084	Sterimol/B2: 3.68818	Sterimol/B3: 3.91271
Sterimol/B4: 5.59872	Sterimol/L: 13.3939

Surface and Volume Properties
Accessible surface: 421.666	Positive charged surface: 231.781	Negative charged surface: 189.885	Volume: 199.375
Hydrophobic surface: 323.454	Hydrophilic surface: 98.212

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.