MMsINC Database Search


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MMsINC code: MMs02262805

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O1c2c(cc3OCOc3c2)C(CC1(O)C)c1cccc(OC)c1OC

InChI:

InChI=1/C19H20O6/c1-19(20)9-13(11-5-4-6-14(21-2)18(11)22-3)12-7-16-17(24-10-23-16)8-15(12)25-19/h4-8,13,20H,9-10H2,1-3H3/t13-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4098 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -3.69985	SlogP: 3.0554	Reactive groups: 0

Topological Properties
Globularity: 0.166557	Sterimol/B1: 2.28388	Sterimol/B2: 3.67016	Sterimol/B3: 5.3992
Sterimol/B4: 10.3404	Sterimol/L: 14.0327

Surface and Volume Properties
Accessible surface: 568.506	Positive charged surface: 418.647	Negative charged surface: 149.859	Volume: 315.75
Hydrophobic surface: 436.544	Hydrophilic surface: 131.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.