MMsINC Database Search


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MMsINC code: MMs00677540

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(C(=CC1=O)CC)c(OCc1ccc(cc1)C(OC)=O)cc(c2)C

InChI:

InChI=1/C21H20O5/c1-4-15-11-19(22)26-18-10-13(2)9-17(20(15)18)25-12-14-5-7-16(8-6-14)21(23)24-3/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.172 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -6.29055	SlogP: 4.33942	Reactive groups: 0

Topological Properties
Globularity: 0.0589204	Sterimol/B1: 2.63977	Sterimol/B2: 3.25959	Sterimol/B3: 4.66228
Sterimol/B4: 7.7433	Sterimol/L: 17.1506

Surface and Volume Properties
Accessible surface: 606.216	Positive charged surface: 387.75	Negative charged surface: 218.466	Volume: 338.25
Hydrophobic surface: 479.275	Hydrophilic surface: 126.941

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.