MMsINC Database Search


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MMsINC code: MMs01076744

Type: Neutral
Formula: C₁₈H₂₂O

SMILES:

OC(c1c(cc(cc1C)C)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C18H22O/c1-11-6-12(2)10-16(9-11)18(19)17-14(4)7-13(3)8-15(17)5/h6-10,18-19H,1-5H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0208 kcal/mol

Physical Properties
Molecular Weight: 254.373 g/mol	logS: -5.2934	SlogP: 4.4059	Reactive groups: 0

Topological Properties
Globularity: 0.241039	Sterimol/B1: 2.92481	Sterimol/B2: 4.10924	Sterimol/B3: 4.6921
Sterimol/B4: 6.41599	Sterimol/L: 13.73

Surface and Volume Properties
Accessible surface: 508.006	Positive charged surface: 303.096	Negative charged surface: 204.909	Volume: 278
Hydrophobic surface: 477.909	Hydrophilic surface: 30.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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.