MMsINC Database Search


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MMsINC code: MMs02314806

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OC(C)(C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C12H18O/c1-9(2)10-5-7-11(8-6-10)12(3,4)13/h5-9,13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1997 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.31468	SlogP: 3.3489	Reactive groups: 0

Topological Properties
Globularity: 0.141474	Sterimol/B1: 2.20902	Sterimol/B2: 3.50548	Sterimol/B3: 3.82558
Sterimol/B4: 4.89539	Sterimol/L: 12.0207

Surface and Volume Properties
Accessible surface: 411.173	Positive charged surface: 272.417	Negative charged surface: 138.756	Volume: 204.5
Hydrophobic surface: 297.949	Hydrophilic surface: 113.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.