MMsINC Database Search


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MMsINC code: MMs00605579

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1c2c(ccc(OCc3ccccc3OC)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C20H20O4/c1-12-13(2)20(21)24-19-14(3)17(10-9-16(12)19)23-11-15-7-5-6-8-18(15)22-4/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.661 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -5.14748	SlogP: 4.56142	Reactive groups: 0

Topological Properties
Globularity: 0.00920515	Sterimol/B1: 2.37885	Sterimol/B2: 2.53265	Sterimol/B3: 2.98867
Sterimol/B4: 7.09981	Sterimol/L: 17.1955

Surface and Volume Properties
Accessible surface: 586.02	Positive charged surface: 375.708	Negative charged surface: 210.312	Volume: 317.375
Hydrophobic surface: 525.807	Hydrophilic surface: 60.213

Pharmacophoric Properties
Hydrogen bond donors: 0	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.