MMsINC Database Search


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MMsINC code: MMs03541539

Type: Neutral
Formula: C₈H₁₁NO₂

SMILES:

Oc1ccccc1C(O)CN

InChI:

InChI=1/C8H11NO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,8,10-11H,5,9H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4196 kcal/mol

Physical Properties
Molecular Weight: 153.181 g/mol	logS: -0.48531	SlogP: 0.4798	Reactive groups: 0

Topological Properties
Globularity: 0.103526	Sterimol/B1: 2.43146	Sterimol/B2: 2.64307	Sterimol/B3: 3.24024
Sterimol/B4: 5.33962	Sterimol/L: 10.9704

Surface and Volume Properties
Accessible surface: 342.475	Positive charged surface: 223.582	Negative charged surface: 118.893	Volume: 151.25
Hydrophobic surface: 198.429	Hydrophilic surface: 144.046

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