MMsINC Database Search


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MMsINC code: MMs01863755

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(CC(=O)c1ccc(O)cc1O)c1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C18H18O6/c1-2-9-23-18(22)12-3-6-14(7-4-12)24-11-17(21)15-8-5-13(19)10-16(15)20/h3-8,10,19-20H,2,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2173 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.72132	SlogP: 2.9263	Reactive groups: 0

Topological Properties
Globularity: 0.00667063	Sterimol/B1: 2.38969	Sterimol/B2: 2.444	Sterimol/B3: 2.97236
Sterimol/B4: 7.09746	Sterimol/L: 19.5681

Surface and Volume Properties
Accessible surface: 614.696	Positive charged surface: 383.641	Negative charged surface: 231.055	Volume: 309.375
Hydrophobic surface: 419.358	Hydrophilic surface: 195.338

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.