MMsINC Database Search


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MMsINC code: MMs02348923

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O(C)C1c2c(CC1(C)C)cccc2

InChI:

InChI=1/C12H16O/c1-12(2)8-9-6-4-5-7-10(9)11(12)13-3/h4-7,11H,8H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5418 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.29026	SlogP: 3.05187	Reactive groups: 0

Topological Properties
Globularity: 0.176506	Sterimol/B1: 2.06903	Sterimol/B2: 3.28938	Sterimol/B3: 4.88119
Sterimol/B4: 5.93768	Sterimol/L: 10.7154

Surface and Volume Properties
Accessible surface: 387.21	Positive charged surface: 270.558	Negative charged surface: 116.652	Volume: 196.75
Hydrophobic surface: 350.127	Hydrophilic surface: 37.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.