MMsINC Database Search


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MMsINC code: MMs02280775

Type: Neutral
Formula: C₁₈H₂₂O₇

SMILES:

O(CCOCCOCCCC)C1=CC(=O)c2c(C1=O)c(O)ccc2O

InChI:

InChI=1/C18H22O7/c1-2-3-6-23-7-8-24-9-10-25-15-11-14(21)16-12(19)4-5-13(20)17(16)18(15)22/h4-5,11,19-20H,2-3,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2036 kcal/mol

Physical Properties
Molecular Weight: 350.367 g/mol	logS: -3.34135	SlogP: 2.2106	Reactive groups: 1

Topological Properties
Globularity: 0.0954597	Sterimol/B1: 2.25411	Sterimol/B2: 3.63981	Sterimol/B3: 5.80225
Sterimol/B4: 8.36132	Sterimol/L: 17.917

Surface and Volume Properties
Accessible surface: 660.276	Positive charged surface: 482.501	Negative charged surface: 177.774	Volume: 328.875
Hydrophobic surface: 465.444	Hydrophilic surface: 194.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.