MMsINC Database Search


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MMsINC code: MMs03801703

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1ccccc1\C=N\CCCCO

InChI:

InChI=1/C11H15NO2/c13-8-4-3-7-12-9-10-5-1-2-6-11(10)14/h1-2,5-6,9,13-14H,3-4,7-8H2/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9037 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.32481	SlogP: 1.5836	Reactive groups: 0

Topological Properties
Globularity: 0.050128	Sterimol/B1: 2.69403	Sterimol/B2: 2.92114	Sterimol/B3: 4.00564
Sterimol/B4: 4.83777	Sterimol/L: 15.3706

Surface and Volume Properties
Accessible surface: 445.832	Positive charged surface: 324.709	Negative charged surface: 121.123	Volume: 201.625
Hydrophobic surface: 337.405	Hydrophilic surface: 108.427

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.