MMsINC Database Search


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MMsINC code: MMs01879559

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2cc(OC(=O)C(C)C)ccc2C=C(c2ccc(OC)cc2OC)C1=O

InChI:

InChI=1/C21H20O6/c1-12(2)20(22)26-15-6-5-13-9-17(21(23)27-18(13)11-15)16-8-7-14(24-3)10-19(16)25-4/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.675 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.40631	SlogP: 3.7248	Reactive groups: 0

Topological Properties
Globularity: 0.0452308	Sterimol/B1: 3.33487	Sterimol/B2: 4.49813	Sterimol/B3: 4.74255
Sterimol/B4: 4.98902	Sterimol/L: 20.4672

Surface and Volume Properties
Accessible surface: 648.734	Positive charged surface: 439.66	Negative charged surface: 209.075	Volume: 345.875
Hydrophobic surface: 516.249	Hydrophilic surface: 132.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.