MMsINC Database Search


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MMsINC code: MMs00655997

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2cc(OC(=O)C3CCCCC3)ccc2-c2c(cc(OC)cc2)C1=O

InChI:

InChI=1/C21H20O5/c1-24-14-7-9-16-17-10-8-15(12-19(17)26-21(23)18(16)11-14)25-20(22)13-5-3-2-4-6-13/h7-13H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.93 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -6.94262	SlogP: 4.3805	Reactive groups: 0

Topological Properties
Globularity: 0.0308918	Sterimol/B1: 3.16416	Sterimol/B2: 3.56609	Sterimol/B3: 3.8111
Sterimol/B4: 5.69331	Sterimol/L: 20.3821

Surface and Volume Properties
Accessible surface: 611.823	Positive charged surface: 399.049	Negative charged surface: 201.118	Volume: 328.75
Hydrophobic surface: 513.362	Hydrophilic surface: 98.461

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.