MMsINC Database Search


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MMsINC code: MMs01826553

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O1C(CC(OC1C)C)c1ccccc1

InChI:

InChI=1/C12H16O2/c1-9-8-12(14-10(2)13-9)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3881 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.52948	SlogP: 2.9946	Reactive groups: 0

Topological Properties
Globularity: 0.174244	Sterimol/B1: 2.06125	Sterimol/B2: 3.45992	Sterimol/B3: 3.81755
Sterimol/B4: 6.67879	Sterimol/L: 12.2762

Surface and Volume Properties
Accessible surface: 411.087	Positive charged surface: 270.559	Negative charged surface: 140.528	Volume: 202
Hydrophobic surface: 346.561	Hydrophilic surface: 64.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.