MMsINC Database Search


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MMsINC code: MMs02261473

Type: Neutral
Formula: C₂₀H₁₈O

SMILES:

o1c(c2c(CCCC2)c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H18O/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(21-19)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9756 kcal/mol

Physical Properties
Molecular Weight: 274.363 g/mol	logS: -7.02323	SlogP: 5.49234	Reactive groups: 0

Topological Properties
Globularity: 0.0792481	Sterimol/B1: 2.82092	Sterimol/B2: 3.03182	Sterimol/B3: 3.18705
Sterimol/B4: 7.50995	Sterimol/L: 15.2587

Surface and Volume Properties
Accessible surface: 527.607	Positive charged surface: 332.109	Negative charged surface: 195.498	Volume: 290.125
Hydrophobic surface: 522.569	Hydrophilic surface: 5.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.