MMsINC Database Search


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MMsINC code: MMs01743980

Type: Neutral
Formula: C₁₈H₁₄O₆

SMILES:

O1C=C(C(=O)c2c1c(O)c(O)cc2)c1cc2OCCCOc2cc1

InChI:

InChI=1/C18H14O6/c19-13-4-3-11-16(20)12(9-24-18(11)17(13)21)10-2-5-14-15(8-10)23-7-1-6-22-14/h2-5,8-9,19,21H,1,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.617 kcal/mol

Physical Properties
Molecular Weight: 326.304 g/mol	logS: -3.98675	SlogP: 2.8753	Reactive groups: 1

Topological Properties
Globularity: 0.0492804	Sterimol/B1: 2.26976	Sterimol/B2: 2.70335	Sterimol/B3: 4.54463
Sterimol/B4: 5.18846	Sterimol/L: 16.9223

Surface and Volume Properties
Accessible surface: 539.683	Positive charged surface: 346.065	Negative charged surface: 193.618	Volume: 286.25
Hydrophobic surface: 392.748	Hydrophilic surface: 146.935

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.