MMsINC Database Search


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MMsINC code: MMs02312883

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O1C(OCCC1C)(C)c1ccccc1

InChI:

InChI=1/C12H16O2/c1-10-8-9-13-12(2,14-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2126 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.70471	SlogP: 2.9962	Reactive groups: 0

Topological Properties
Globularity: 0.164841	Sterimol/B1: 2.59543	Sterimol/B2: 3.50747	Sterimol/B3: 4.03734
Sterimol/B4: 5.36594	Sterimol/L: 12.2235

Surface and Volume Properties
Accessible surface: 401.545	Positive charged surface: 275.018	Negative charged surface: 126.527	Volume: 203.75
Hydrophobic surface: 362.243	Hydrophilic surface: 39.302

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.