MMsINC Database Search


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MMsINC code: MMs00413762

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

O1CCNc2cc(O)ccc12

InChI:

InChI=1/C8H9NO2/c10-6-1-2-8-7(5-6)9-3-4-11-8/h1-2,5,9-10H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8978 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.01861	SlogP: 1.1965	Reactive groups: 0

Topological Properties
Globularity: 0.0454788	Sterimol/B1: 2.78931	Sterimol/B2: 2.96606	Sterimol/B3: 3.16609
Sterimol/B4: 4.71031	Sterimol/L: 10.2328

Surface and Volume Properties
Accessible surface: 329.951	Positive charged surface: 242.632	Negative charged surface: 87.3188	Volume: 145.375
Hydrophobic surface: 231.221	Hydrophilic surface: 98.73

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.