MMsINC Database Search


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MMsINC code: MMs00107662

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O1C(c2cc(OC)c(OC)cc2CC1=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H20O6/c1-21-14-6-5-11(7-15(14)22-2)19-13-10-17(24-4)16(23-3)8-12(13)9-18(20)25-19/h5-8,10,19H,9H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.231 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -3.9199	SlogP: 3.00517	Reactive groups: 0

Topological Properties
Globularity: 0.206915	Sterimol/B1: 2.24473	Sterimol/B2: 4.5122	Sterimol/B3: 6.78563
Sterimol/B4: 6.87027	Sterimol/L: 15.1505

Surface and Volume Properties
Accessible surface: 575.65	Positive charged surface: 443.567	Negative charged surface: 132.083	Volume: 320
Hydrophobic surface: 480.086	Hydrophilic surface: 95.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.