MMsINC Database Search


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MMsINC code: MMs00262250

Type: Neutral
Formula: C₂₀H₂₀O₂

SMILES:

O1c2c(ccc(c2)C)C(=O)C=C1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H20O2/c1-13-5-10-16-17(21)12-18(22-19(16)11-13)14-6-8-15(9-7-14)20(2,3)4/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2914 kcal/mol

Physical Properties
Molecular Weight: 292.378 g/mol	logS: -7.04199	SlogP: 4.90872	Reactive groups: 1

Topological Properties
Globularity: 0.0264221	Sterimol/B1: 2.32426	Sterimol/B2: 3.62195	Sterimol/B3: 3.62624
Sterimol/B4: 7.3864	Sterimol/L: 16.7615

Surface and Volume Properties
Accessible surface: 551.708	Positive charged surface: 320.256	Negative charged surface: 231.451	Volume: 301.625
Hydrophobic surface: 454.63	Hydrophilic surface: 97.078

Pharmacophoric Properties
Hydrogen bond donors: 0	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.