MMsINC Database Search


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MMsINC code: MMs00005142

Type: Neutral
Formula: C₇H₉NO₂

SMILES:

OCc1nc(ccc1)CO

InChI:

InChI=1/C7H9NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-3,9-10H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2289 kcal/mol

Physical Properties
Molecular Weight: 139.154 g/mol	logS: 0.02538	SlogP: 0.599	Reactive groups: 0

Topological Properties
Globularity: 0.0274873	Sterimol/B1: 2.37366	Sterimol/B2: 2.37689	Sterimol/B3: 2.56475
Sterimol/B4: 4.98642	Sterimol/L: 11.4338

Surface and Volume Properties
Accessible surface: 327.82	Positive charged surface: 236.986	Negative charged surface: 90.8344	Volume: 134.375
Hydrophobic surface: 201.334	Hydrophilic surface: 126.486

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.