MMsINC Database Search


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MMsINC code: MMs02240436

Type: Neutral
Formula: C₂₀H₂₂O₂

SMILES:

O1C(=CC(=CC1=O)C)\C=C(/C=C/c1ccc(C)c(C)c1C)\C

InChI:

InChI=1/C20H22O2/c1-13(10-19-11-14(2)12-20(21)22-19)6-8-18-9-7-15(3)16(4)17(18)5/h6-12H,1-5H3/b8-6+,13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.377 kcal/mol

Physical Properties
Molecular Weight: 294.394 g/mol	logS: -7.03395	SlogP: 4.95836	Reactive groups: 0

Topological Properties
Globularity: 0.00917189	Sterimol/B1: 2.52482	Sterimol/B2: 2.76355	Sterimol/B3: 2.83471
Sterimol/B4: 6.37834	Sterimol/L: 18.1286

Surface and Volume Properties
Accessible surface: 573.964	Positive charged surface: 319.52	Negative charged surface: 254.444	Volume: 311.625
Hydrophobic surface: 522.356	Hydrophilic surface: 51.608

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.