MMsINC Database Search


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MMsINC code: MMs00464966

Type: Neutral
Formula: C₁₅H₂₀O₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C15H20O8/c1-2-21-14(20)8-3-5-9(6-4-8)22-15-13(19)12(18)11(17)10(7-16)23-15/h3-6,10-13,15-19H,2,7H2,1H3/t10-,11-,12-,13+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.304 kcal/mol

Physical Properties
Molecular Weight: 328.317 g/mol	logS: -1.50625	SlogP: -0.958	Reactive groups: 0

Topological Properties
Globularity: 0.0615089	Sterimol/B1: 3.11214	Sterimol/B2: 3.42811	Sterimol/B3: 4.31299
Sterimol/B4: 6.97533	Sterimol/L: 16.4058

Surface and Volume Properties
Accessible surface: 572.15	Positive charged surface: 405.175	Negative charged surface: 166.975	Volume: 290.875
Hydrophobic surface: 337.373	Hydrophilic surface: 234.777

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.