MMsINC Database Search


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MMsINC code: MMs03781391

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(cccc2C)C(O)=C(CC(C(=O)C)c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C21H20O5/c1-12-5-4-6-16-19(23)18(21(24)26-20(12)16)11-17(13(2)22)14-7-9-15(25-3)10-8-14/h4-10,17,23H,11H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.159 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -4.59008	SlogP: 3.95462	Reactive groups: 0

Topological Properties
Globularity: 0.0579834	Sterimol/B1: 2.34243	Sterimol/B2: 2.92202	Sterimol/B3: 4.90897
Sterimol/B4: 6.39578	Sterimol/L: 18.45

Surface and Volume Properties
Accessible surface: 590.144	Positive charged surface: 352.652	Negative charged surface: 237.492	Volume: 331.375
Hydrophobic surface: 491.79	Hydrophilic surface: 98.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.