MMsINC Database Search


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MMsINC code: MMs00303420

Type: Neutral
Formula: C₂₀H₂₆O₇

SMILES:

O(C)c1cc(ccc1)C1C(C(OCC)=O)C(O)(CC(=O)C1C(OCC)=O)C

InChI:

InChI=1/C20H26O7/c1-5-26-18(22)16-14(21)11-20(3,24)17(19(23)27-6-2)15(16)12-8-7-9-13(10-12)25-4/h7-10,15-17,24H,5-6,11H2,1-4H3/t15-,16+,17+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3949 kcal/mol

Physical Properties
Molecular Weight: 378.421 g/mol	logS: -2.81535	SlogP: 1.8612	Reactive groups: 0

Topological Properties
Globularity: 0.267707	Sterimol/B1: 2.46936	Sterimol/B2: 2.77982	Sterimol/B3: 6.534
Sterimol/B4: 9.78923	Sterimol/L: 14.3742

Surface and Volume Properties
Accessible surface: 635.856	Positive charged surface: 452.625	Negative charged surface: 183.231	Volume: 354.875
Hydrophobic surface: 468.38	Hydrophilic surface: 167.476

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.