MMsINC Database Search


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MMsINC code: MMs02742046

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

O1CC(c2ccc(OC)cc2OC)C(=O)c2c1cc(O)cc2O

InChI:

InChI=1/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.641 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -2.9698	SlogP: 2.4739	Reactive groups: 0

Topological Properties
Globularity: 0.157052	Sterimol/B1: 2.25366	Sterimol/B2: 4.24054	Sterimol/B3: 4.32447
Sterimol/B4: 8.66047	Sterimol/L: 13.3972

Surface and Volume Properties
Accessible surface: 535.207	Positive charged surface: 385.779	Negative charged surface: 149.429	Volume: 283.25
Hydrophobic surface: 387.986	Hydrophilic surface: 147.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.