MMsINC Database Search


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MMsINC code: MMs02258269

Type: Neutral
Formula: C₁₈H₂₂O

SMILES:

OC(c1c(cc(cc1C)C)C)c1ccc(cc1C)C

InChI:

InChI=1/C18H22O/c1-11-6-7-16(13(3)8-11)18(19)17-14(4)9-12(2)10-15(17)5/h6-10,18-19H,1-5H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.775 kcal/mol

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

Topological Properties
Globularity: 0.212627	Sterimol/B1: 2.87488	Sterimol/B2: 3.14641	Sterimol/B3: 5.65887
Sterimol/B4: 5.95983	Sterimol/L: 13.623

Surface and Volume Properties
Accessible surface: 489.82	Positive charged surface: 301.66	Negative charged surface: 188.16	Volume: 275.25
Hydrophobic surface: 467.211	Hydrophilic surface: 22.609

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.