MMsINC Database Search


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MMsINC code: MMs02248899

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O(C(C#N)(C)c1ccccc1)C

InChI:

InChI=1/C10H11NO/c1-10(8-11,12-2)9-6-4-3-5-7-9/h3-7H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2948 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -2.20566	SlogP: 2.38328	Reactive groups: 0

Topological Properties
Globularity: 0.118163	Sterimol/B1: 2.3179	Sterimol/B2: 2.53755	Sterimol/B3: 5.11412
Sterimol/B4: 5.33311	Sterimol/L: 10.8318

Surface and Volume Properties
Accessible surface: 363.076	Positive charged surface: 214.524	Negative charged surface: 148.552	Volume: 171.625
Hydrophobic surface: 284.022	Hydrophilic surface: 79.054

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.