MMsINC Database Search


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MMsINC code: MMs01727805

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(Nc1ccccc1)C(C)(C)C

InChI:

InChI=1/C11H15NO/c1-11(2,3)10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0214 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.19964	SlogP: 2.6712	Reactive groups: 0

Topological Properties
Globularity: 0.0955757	Sterimol/B1: 2.64557	Sterimol/B2: 2.66912	Sterimol/B3: 4.11468
Sterimol/B4: 4.96451	Sterimol/L: 12.3449

Surface and Volume Properties
Accessible surface: 397.005	Positive charged surface: 244.465	Negative charged surface: 152.541	Volume: 189
Hydrophobic surface: 318.985	Hydrophilic surface: 78.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.