MMsINC Database Search


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MMsINC code: MMs00007491

Type: Neutral
Formula: C₈H₁₀O₂

SMILES:

Oc1cc(ccc1)CCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1189 kcal/mol

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

Topological Properties
Globularity: 0.0918696	Sterimol/B1: 2.45487	Sterimol/B2: 2.50263	Sterimol/B3: 3.1114
Sterimol/B4: 5.24608	Sterimol/L: 10.746

Surface and Volume Properties
Accessible surface: 334.164	Positive charged surface: 218.148	Negative charged surface: 116.017	Volume: 141.375
Hydrophobic surface: 228.546	Hydrophilic surface: 105.618

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.