MMsINC Database Search


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MMsINC code: MMs02176391

Type: Neutral
Formula: C₈H₈O

SMILES:

OC1Cc2c1cccc2

InChI:

InChI=1/C8H8O/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8-9H,5H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6825 kcal/mol

Physical Properties
Molecular Weight: 120.151 g/mol	logS: -1.33977	SlogP: 1.37157	Reactive groups: 0

Topological Properties
Globularity: 0.0744612	Sterimol/B1: 2.5402	Sterimol/B2: 2.79015	Sterimol/B3: 3.44176
Sterimol/B4: 4.34339	Sterimol/L: 9.09336

Surface and Volume Properties
Accessible surface: 301.807	Positive charged surface: 131.661	Negative charged surface: 108.718	Volume: 125.75
Hydrophobic surface: 248.279	Hydrophilic surface: 53.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.