MMsINC Database Search


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MMsINC code: MMs01530700

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

o1c2c(cc1CC(=O)c1cc(CCC)c(OC)cc1O)cccc2

InChI:

InChI=1/C20H20O4/c1-3-6-13-10-16(18(22)12-20(13)23-2)17(21)11-15-9-14-7-4-5-8-19(14)24-15/h4-5,7-10,12,22H,3,6,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7046 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -5.99675	SlogP: 4.52484	Reactive groups: 0

Topological Properties
Globularity: 0.0479933	Sterimol/B1: 2.21622	Sterimol/B2: 3.76382	Sterimol/B3: 4.02157
Sterimol/B4: 8.14677	Sterimol/L: 17.8301

Surface and Volume Properties
Accessible surface: 607.662	Positive charged surface: 406.508	Negative charged surface: 195.124	Volume: 319.875
Hydrophobic surface: 504.269	Hydrophilic surface: 103.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.