MMsINC Database Search


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MMsINC code: MMs02176861

Type: Neutral
Formula: C₂₀H₁₆O₈

SMILES:

O1CCOC(=O)c2c(cccc2)C(OCCOC(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C20H16O8/c21-17-13-5-1-2-6-14(13)18(22)26-11-12-28-20(24)16-8-4-3-7-15(16)19(23)27-10-9-25-17/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=373.186 kcal/mol

Physical Properties
Molecular Weight: 384.34 g/mol	logS: -4.85498	SlogP: 2.0276	Reactive groups: 0

Topological Properties
Globularity: 0.0359188	Sterimol/B1: 2.71838	Sterimol/B2: 3.09366	Sterimol/B3: 5.24358
Sterimol/B4: 6.63486	Sterimol/L: 15.525

Surface and Volume Properties
Accessible surface: 558.527	Positive charged surface: 386.243	Negative charged surface: 172.284	Volume: 328.875
Hydrophobic surface: 506.52	Hydrophilic surface: 52.007

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.