MMsINC Database Search


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MMsINC code: MMs02347612

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

Oc1cc(O)ccc1C(=O)CCCCC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C18H18O6/c19-11-5-7-13(17(23)9-11)15(21)3-1-2-4-16(22)14-8-6-12(20)10-18(14)24/h5-10,19-20,23-24H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8314 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -2.50862	SlogP: 3.135	Reactive groups: 0

Topological Properties
Globularity: 0.00866664	Sterimol/B1: 2.37584	Sterimol/B2: 2.37602	Sterimol/B3: 2.86301
Sterimol/B4: 5.83866	Sterimol/L: 20.2391

Surface and Volume Properties
Accessible surface: 590.833	Positive charged surface: 379.118	Negative charged surface: 211.716	Volume: 305
Hydrophobic surface: 352.015	Hydrophilic surface: 238.818

Pharmacophoric Properties
Hydrogen bond donors: 4	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.