MMsINC Database Search


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MMsINC code: MMs01980984

Type: Neutral
Formula: C₂₂H₂₂O₈

SMILES:

O1c2c(cc(CC)c(OC)c2)C(=O)C(c2oc(cc2)C(OCC)=O)=C1C(OCC)=O

InChI:

InChI=1/C22H22O8/c1-5-12-10-13-17(11-16(12)26-4)30-20(22(25)28-7-3)18(19(13)23)14-8-9-15(29-14)21(24)27-6-2/h8-11H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4513 kcal/mol

Physical Properties
Molecular Weight: 414.41 g/mol	logS: -6.63296	SlogP: 3.57677	Reactive groups: 1

Topological Properties
Globularity: 0.0970943	Sterimol/B1: 2.10943	Sterimol/B2: 3.36866	Sterimol/B3: 6.23569
Sterimol/B4: 9.92721	Sterimol/L: 17.6413

Surface and Volume Properties
Accessible surface: 724.151	Positive charged surface: 512.121	Negative charged surface: 212.03	Volume: 380.25
Hydrophobic surface: 545.911	Hydrophilic surface: 178.24

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.