MMsINC Database Search


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MMsINC code: MMs00262249

Type: Neutral
Formula: C₂₀H₂₀O₂

SMILES:

O1c2c(cc(cc2)C)C(=O)C=C1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H20O2/c1-13-5-10-18-16(11-13)17(21)12-19(22-18)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)=91.3313 kcal/mol

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

Topological Properties
Globularity: 0.024633	Sterimol/B1: 3.62335	Sterimol/B2: 3.62491	Sterimol/B3: 3.88748
Sterimol/B4: 5.04823	Sterimol/L: 17.3322

Surface and Volume Properties
Accessible surface: 551.828	Positive charged surface: 320.551	Negative charged surface: 231.277	Volume: 305
Hydrophobic surface: 460.471	Hydrophilic surface: 91.357

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.