MMsINC Database Search


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MMsINC code: MMs03241252

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

OCc1cc(nc(c1)C)C

InChI:

InChI=1/C8H11NO/c1-6-3-8(5-10)4-7(2)9-6/h3-4,10H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1192 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -0.52454	SlogP: 1.45714	Reactive groups: 0

Topological Properties
Globularity: 0.0755989	Sterimol/B1: 2.25672	Sterimol/B2: 2.4932	Sterimol/B3: 2.72416
Sterimol/B4: 7.13726	Sterimol/L: 9.69836

Surface and Volume Properties
Accessible surface: 345.004	Positive charged surface: 239.061	Negative charged surface: 105.943	Volume: 147.375
Hydrophobic surface: 272.243	Hydrophilic surface: 72.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.