MMsINC Database Search


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MMsINC code: MMs01222763

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1c2c(C(=O)C(c3cc4OCCCOc4cc3)=C1C)c(O)cc(O)c2

InChI:

InChI=1/C19H16O6/c1-10-17(11-3-4-14-15(7-11)24-6-2-5-23-14)19(22)18-13(21)8-12(20)9-16(18)25-10/h3-4,7-9,20-21H,2,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.738 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -4.29291	SlogP: 3.2654	Reactive groups: 1

Topological Properties
Globularity: 0.0512652	Sterimol/B1: 2.07426	Sterimol/B2: 2.73899	Sterimol/B3: 4.03984
Sterimol/B4: 7.78405	Sterimol/L: 16.7399

Surface and Volume Properties
Accessible surface: 556.496	Positive charged surface: 374.27	Negative charged surface: 182.226	Volume: 304
Hydrophobic surface: 414.982	Hydrophilic surface: 141.514

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.