MMsINC Database Search


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MMsINC code: MMs03169730

Type: Neutral
Formula: C₁₇H₂₂O₆

SMILES:

O1C(OCC)(O)C2C(C(Cc3cc(OC)c(OC)cc23)C)C1=O

InChI:

InChI=1/C17H22O6/c1-5-22-17(19)15-11-8-13(21-4)12(20-3)7-10(11)6-9(2)14(15)16(18)23-17/h7-9,14-15,19H,5-6H2,1-4H3/t9-,14-,15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6723 kcal/mol

Physical Properties
Molecular Weight: 322.357 g/mol	logS: -3.30226	SlogP: 1.83517	Reactive groups: 0

Topological Properties
Globularity: 0.217604	Sterimol/B1: 2.3876	Sterimol/B2: 3.8226	Sterimol/B3: 5.81218
Sterimol/B4: 8.20854	Sterimol/L: 12.9814

Surface and Volume Properties
Accessible surface: 534.155	Positive charged surface: 394.227	Negative charged surface: 139.928	Volume: 301.5
Hydrophobic surface: 386.796	Hydrophilic surface: 147.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.