MMsINC Database Search


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MMsINC code: MMs03459571

Type: Neutral
Formula: C₂₂H₂₀O₂

SMILES:

Oc1c2c(c3c(cc4cc(CC)c(cc4c3)CC)cc2)ccc1O

InChI:

InChI=1/C22H20O2/c1-3-13-9-16-11-15-5-6-19-18(7-8-21(23)22(19)24)20(15)12-17(16)10-14(13)4-2/h5-12,23-24H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.191 kcal/mol

Physical Properties
Molecular Weight: 316.4 g/mol	logS: -8.2729	SlogP: 5.68214	Reactive groups: 0

Topological Properties
Globularity: 0.028969	Sterimol/B1: 2.07871	Sterimol/B2: 3.62546	Sterimol/B3: 4.38021
Sterimol/B4: 5.96738	Sterimol/L: 16.5834

Surface and Volume Properties
Accessible surface: 564.515	Positive charged surface: 320.284	Negative charged surface: 211.817	Volume: 319.5
Hydrophobic surface: 428.822	Hydrophilic surface: 135.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.