MMsINC Database Search


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MMsINC code: MMs02898756

Type: Neutral
Formula: C₂₀H₁₆O

SMILES:

o1c(ccc1CC)C=C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C20H16O/c1-2-14-11-12-15(21-14)13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2921 kcal/mol

Physical Properties
Molecular Weight: 272.347 g/mol	logS: -6.45726	SlogP: 5.22856	Reactive groups: 0

Topological Properties
Globularity: 0.0736505	Sterimol/B1: 2.23758	Sterimol/B2: 4.3282	Sterimol/B3: 5.23047
Sterimol/B4: 6.25601	Sterimol/L: 14.8524

Surface and Volume Properties
Accessible surface: 516.234	Positive charged surface: 293.217	Negative charged surface: 212.132	Volume: 283.625
Hydrophobic surface: 489.517	Hydrophilic surface: 26.717

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.