MMsINC Database Search


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MMsINC code: MMs02259221

Type: Neutral
Formula: C₁₈H₂₀O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\c1ccc(OC)c(O)c1O

InChI:

InChI=1/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.729 kcal/mol

Physical Properties
Molecular Weight: 332.352 g/mol	logS: -3.42323	SlogP: 3.3026	Reactive groups: 0

Topological Properties
Globularity: 0.0162725	Sterimol/B1: 2.65381	Sterimol/B2: 2.89123	Sterimol/B3: 4.41427
Sterimol/B4: 7.37938	Sterimol/L: 18.2391

Surface and Volume Properties
Accessible surface: 617.541	Positive charged surface: 481.293	Negative charged surface: 136.249	Volume: 314.5
Hydrophobic surface: 499.669	Hydrophilic surface: 117.872

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.