MMsINC Database Search


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MMsINC code: MMs00673943

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

o1c2c(cc(OCC(OC(C)C)=O)cc2)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C22H22O6/c1-4-25-22(24)20-17-12-16(26-13-19(23)27-14(2)3)10-11-18(17)28-21(20)15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9723 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -7.0473	SlogP: 4.6069	Reactive groups: 1

Topological Properties
Globularity: 0.0250993	Sterimol/B1: 2.41994	Sterimol/B2: 2.45989	Sterimol/B3: 4.67283
Sterimol/B4: 9.38574	Sterimol/L: 20.7679

Surface and Volume Properties
Accessible surface: 694.758	Positive charged surface: 421.179	Negative charged surface: 268.16	Volume: 365.625
Hydrophobic surface: 545.934	Hydrophilic surface: 148.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.