MMsINC Database Search


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MMsINC code: MMs03258408

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)COC(=O)c1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4937 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -6.5114	SlogP: 3.978	Reactive groups: 0

Topological Properties
Globularity: 0.0169066	Sterimol/B1: 2.37273	Sterimol/B2: 4.87648	Sterimol/B3: 5.17256
Sterimol/B4: 5.20966	Sterimol/L: 20.434

Surface and Volume Properties
Accessible surface: 628.805	Positive charged surface: 379.569	Negative charged surface: 249.236	Volume: 341.125
Hydrophobic surface: 471.288	Hydrophilic surface: 157.517

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.