MMsINC Database Search


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MMsINC code: MMs00008265

Type: Neutral
Formula: C₈H₈O

SMILES:

O1CC1c1ccccc1

InChI:

InChI=1/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4971 kcal/mol

Physical Properties
Molecular Weight: 120.151 g/mol	logS: -1.64992	SlogP: 1.8534	Reactive groups: 1

Topological Properties
Globularity: 0.0835653	Sterimol/B1: 2.90426	Sterimol/B2: 3.04651	Sterimol/B3: 3.60998
Sterimol/B4: 3.70024	Sterimol/L: 10.1205

Surface and Volume Properties
Accessible surface: 307.033	Positive charged surface: 167.4	Negative charged surface: 139.633	Volume: 128.5
Hydrophobic surface: 287.518	Hydrophilic surface: 19.515

Pharmacophoric Properties
Hydrogen bond donors: 0	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.