MMsINC Database Search


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MMsINC code: MMs02312885

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)=38.361 kcal/mol

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

Topological Properties
Globularity: 0.135674	Sterimol/B1: 2.31998	Sterimol/B2: 2.99326	Sterimol/B3: 4.16729
Sterimol/B4: 5.96243	Sterimol/L: 12.1582

Surface and Volume Properties
Accessible surface: 407.809	Positive charged surface: 275.873	Negative charged surface: 131.936	Volume: 202.625
Hydrophobic surface: 365.659	Hydrophilic surface: 42.15

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.