MMsINC Database Search


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MMsINC code: MMs00006207

Type: Neutral
Formula: C₈H₁₀O₂

SMILES:

Oc1ccc(cc1)CCO

InChI:

InChI=1/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7115 kcal/mol

Physical Properties
Molecular Weight: 138.166 g/mol	logS: -0.85542	SlogP: 0.92697	Reactive groups: 0

Topological Properties
Globularity: 0.0743995	Sterimol/B1: 2.42362	Sterimol/B2: 2.62841	Sterimol/B3: 2.78676
Sterimol/B4: 4.82107	Sterimol/L: 11.5117

Surface and Volume Properties
Accessible surface: 331.284	Positive charged surface: 218.243	Negative charged surface: 113.041	Volume: 141.75
Hydrophobic surface: 225.961	Hydrophilic surface: 105.323

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.