MMsINC Database Search


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MMsINC code: MMs01863070

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2cc(OCc3ccc(OC)cc3)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C21H20O4/c1-23-15-8-6-14(7-9-15)13-24-16-10-11-18-17-4-2-3-5-19(17)21(22)25-20(18)12-16/h6-12H,2-5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0137 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -5.91541	SlogP: 4.7872	Reactive groups: 0

Topological Properties
Globularity: 0.032659	Sterimol/B1: 2.63969	Sterimol/B2: 4.32461	Sterimol/B3: 4.55977
Sterimol/B4: 4.72929	Sterimol/L: 20.369

Surface and Volume Properties
Accessible surface: 599.583	Positive charged surface: 400.145	Negative charged surface: 199.438	Volume: 326.625
Hydrophobic surface: 520.674	Hydrophilic surface: 78.909

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.