MMsINC Database Search


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MMsINC code: MMs02879859

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4124 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -1.98985	SlogP: 2.44698	Reactive groups: 1

Topological Properties
Globularity: 0.125025	Sterimol/B1: 2.3556	Sterimol/B2: 2.39244	Sterimol/B3: 5.01493
Sterimol/B4: 5.66537	Sterimol/L: 12.4811

Surface and Volume Properties
Accessible surface: 393.737	Positive charged surface: 225.727	Negative charged surface: 168.01	Volume: 196.75
Hydrophobic surface: 253.574	Hydrophilic surface: 140.163

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.