MMsINC Database Search


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MMsINC code: MMs02551142

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

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

InChI:

InChI=1/C13H15NO/c1-2-3-7-12(10-14)13(15)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.56 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -3.69651	SlogP: 3.19928	Reactive groups: 0

Topological Properties
Globularity: 0.0542242	Sterimol/B1: 2.44385	Sterimol/B2: 3.54181	Sterimol/B3: 4.34628
Sterimol/B4: 5.16359	Sterimol/L: 14.8557

Surface and Volume Properties
Accessible surface: 444.758	Positive charged surface: 257.987	Negative charged surface: 186.771	Volume: 218.75
Hydrophobic surface: 335.296	Hydrophilic surface: 109.462

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.