MMsINC Database Search


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MMsINC code: MMs03169729

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)=70.1126 kcal/mol

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

Topological Properties
Globularity: 0.105925	Sterimol/B1: 2.66956	Sterimol/B2: 4.31548	Sterimol/B3: 4.91547
Sterimol/B4: 7.34253	Sterimol/L: 14.5721

Surface and Volume Properties
Accessible surface: 531.379	Positive charged surface: 399.147	Negative charged surface: 132.233	Volume: 299.625
Hydrophobic surface: 387.538	Hydrophilic surface: 143.841

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.