MMsINC Database Search


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MMsINC code: MMs01758736

Type: Neutral
Formula: C₂₁H₁₈O₈

SMILES:

O1C=C(Oc2ccc(cc2)C(OC)=O)C(=O)c2c1cc(OCC(OCC)=O)cc2

InChI:

InChI=1/C21H18O8/c1-3-26-19(22)12-27-15-8-9-16-17(10-15)28-11-18(20(16)23)29-14-6-4-13(5-7-14)21(24)25-2/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.769 kcal/mol

Physical Properties
Molecular Weight: 398.367 g/mol	logS: -5.46802	SlogP: 2.9106	Reactive groups: 1

Topological Properties
Globularity: 0.0182962	Sterimol/B1: 3.47994	Sterimol/B2: 3.7693	Sterimol/B3: 3.90467
Sterimol/B4: 5.9521	Sterimol/L: 24.2337

Surface and Volume Properties
Accessible surface: 690.544	Positive charged surface: 436.508	Negative charged surface: 254.037	Volume: 357.25
Hydrophobic surface: 535.46	Hydrophilic surface: 155.084

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.