MMsINC Database Search


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MMsINC code: MMs01535824

Type: Neutral
Formula: C₈H₁₀O

SMILES:

o1cccc1C1CC1C

InChI:

InChI=1/C8H10O/c1-6-5-7(6)8-3-2-4-9-8/h2-4,6-7H,5H2,1H3/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.339 kcal/mol

Physical Properties
Molecular Weight: 122.167 g/mol	logS: -2.11364	SlogP: 2.403	Reactive groups: 0

Topological Properties
Globularity: 0.217191	Sterimol/B1: 2.02795	Sterimol/B2: 2.30707	Sterimol/B3: 4.00888
Sterimol/B4: 4.90702	Sterimol/L: 9.46413

Surface and Volume Properties
Accessible surface: 315.493	Positive charged surface: 190.153	Negative charged surface: 125.34	Volume: 136.75
Hydrophobic surface: 292.347	Hydrophilic surface: 23.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.