MMsINC Database Search


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MMsINC code: MMs00008198

Type: Neutral
Formula: C₈H₁₀O

SMILES:

OCc1ccc(cc1)C

InChI:

InChI=1/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1732 kcal/mol

Physical Properties
Molecular Weight: 122.167 g/mol	logS: -1.62982	SlogP: 1.75372	Reactive groups: 0

Topological Properties
Globularity: 0.0480888	Sterimol/B1: 2.48601	Sterimol/B2: 2.71249	Sterimol/B3: 3.6172
Sterimol/B4: 3.61836	Sterimol/L: 10.5742

Surface and Volume Properties
Accessible surface: 322.547	Positive charged surface: 203.335	Negative charged surface: 119.212	Volume: 135
Hydrophobic surface: 258.96	Hydrophilic surface: 63.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.