MMsINC Database Search


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MMsINC code: MMs02361539

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O(C(C(O)C(O)C(Oc1ccccc1)CO)CO)c1ccccc1

InChI:

InChI=1/C18H22O6/c19-11-15(23-13-7-3-1-4-8-13)17(21)18(22)16(12-20)24-14-9-5-2-6-10-14/h1-10,15-22H,11-12H2/t15-,16-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.265 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -2.46982	SlogP: 0.588	Reactive groups: 0

Topological Properties
Globularity: 0.100725	Sterimol/B1: 3.53425	Sterimol/B2: 4.12446	Sterimol/B3: 4.48005
Sterimol/B4: 6.06675	Sterimol/L: 17.4764

Surface and Volume Properties
Accessible surface: 590.522	Positive charged surface: 382.354	Negative charged surface: 208.169	Volume: 318.5
Hydrophobic surface: 449.312	Hydrophilic surface: 141.21

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.