MMsINC Database Search


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MMsINC code: MMs00004629

Type: Neutral
Formula: C₈H₁₁NO₂

SMILES:

O(C)c1cc(N)ccc1OC

InChI:

InChI=1/C8H11NO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0691 kcal/mol

Physical Properties
Molecular Weight: 153.181 g/mol	logS: -1.20652	SlogP: 1.286	Reactive groups: 0

Topological Properties
Globularity: 0.028483	Sterimol/B1: 2.37266	Sterimol/B2: 2.37865	Sterimol/B3: 4.56483
Sterimol/B4: 5.18537	Sterimol/L: 10.0393

Surface and Volume Properties
Accessible surface: 352.331	Positive charged surface: 280.659	Negative charged surface: 71.6716	Volume: 152.25
Hydrophobic surface: 273.029	Hydrophilic surface: 79.302

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.