MMsINC Database Search


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MMsINC code: MMs02308566

Type: Neutral
Formula: C₈H₁₁NO₂

SMILES:

O(C)c1ccc(N)cc1CO

InChI:

InChI=1/C8H11NO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9251 kcal/mol

Physical Properties
Molecular Weight: 153.181 g/mol	logS: -0.92716	SlogP: 1.0361	Reactive groups: 0

Topological Properties
Globularity: 0.0305108	Sterimol/B1: 2.37348	Sterimol/B2: 2.37756	Sterimol/B3: 3.72221
Sterimol/B4: 6.01809	Sterimol/L: 10.766

Surface and Volume Properties
Accessible surface: 349.747	Positive charged surface: 269.16	Negative charged surface: 80.5867	Volume: 153.625
Hydrophobic surface: 229.989	Hydrophilic surface: 119.758

Pharmacophoric Properties
Hydrogen bond donors: 2	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.