MMsINC Database Search


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MMsINC code: MMs01243491

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O1CC1COc1ccc(cc1)C

InChI:

InChI=1/C10H12O2/c1-8-2-4-9(5-3-8)11-6-10-7-12-10/h2-5,10H,6-7H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9105 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.20066	SlogP: 1.77262	Reactive groups: 1

Topological Properties
Globularity: 0.0202946	Sterimol/B1: 2.34146	Sterimol/B2: 2.95051	Sterimol/B3: 3.10521
Sterimol/B4: 4.63139	Sterimol/L: 13.4303

Surface and Volume Properties
Accessible surface: 388.733	Positive charged surface: 220.444	Negative charged surface: 168.289	Volume: 170.25
Hydrophobic surface: 350.981	Hydrophilic surface: 37.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.