MMsINC Database Search


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MMsINC code: MMs01744415

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(C)c1c(cc(cc1OC)C=O)-c1cc(cc(OC)c1OC)C=O

InChI:

InChI=1/C18H18O6/c1-21-15-7-11(9-19)5-13(17(15)23-3)14-6-12(10-20)8-16(22-2)18(14)24-4/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.941 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -4.025	SlogP: 3.013	Reactive groups: 1

Topological Properties
Globularity: 0.184409	Sterimol/B1: 3.26547	Sterimol/B2: 3.37656	Sterimol/B3: 5.26003
Sterimol/B4: 6.33882	Sterimol/L: 14.3559

Surface and Volume Properties
Accessible surface: 570.097	Positive charged surface: 449.909	Negative charged surface: 119.912	Volume: 309.5
Hydrophobic surface: 425.562	Hydrophilic surface: 144.535

Pharmacophoric Properties
Hydrogen bond donors: 0	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.