MMsINC Database Search


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MMsINC code: MMs02373248

Type: Neutral
Formula: C₁₉H₂₂O₆

SMILES:

O1c2cc(OC)c(OC)cc2CCC1c1c(O)c(OC)ccc1OC

InChI:

InChI=1/C19H22O6/c1-21-12-7-8-14(22-2)19(20)18(12)13-6-5-11-9-16(23-3)17(24-4)10-15(11)25-13/h7-10,13,20H,5-6H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.119 kcal/mol

Physical Properties
Molecular Weight: 346.379 g/mol	logS: -3.42837	SlogP: 3.58837	Reactive groups: 0

Topological Properties
Globularity: 0.12343	Sterimol/B1: 2.23993	Sterimol/B2: 2.35716	Sterimol/B3: 5.65675
Sterimol/B4: 8.22245	Sterimol/L: 16.3089

Surface and Volume Properties
Accessible surface: 610.321	Positive charged surface: 502.814	Negative charged surface: 107.507	Volume: 325.875
Hydrophobic surface: 547.251	Hydrophilic surface: 63.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.