MMsINC Database Search


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MMsINC code: MMs02325143

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O1C(OC(C)C1C)(C)c1ccccc1

InChI:

InChI=1/C12H16O2/c1-9-10(2)14-12(3,13-9)11-7-5-4-6-8-11/h4-10H,1-3H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9666 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.83015	SlogP: 2.9946	Reactive groups: 0

Topological Properties
Globularity: 0.19815	Sterimol/B1: 2.37196	Sterimol/B2: 2.60476	Sterimol/B3: 4.81691
Sterimol/B4: 5.64043	Sterimol/L: 11.9233

Surface and Volume Properties
Accessible surface: 414.985	Positive charged surface: 267.315	Negative charged surface: 147.67	Volume: 205.125
Hydrophobic surface: 343.395	Hydrophilic surface: 71.59

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