MMsINC Database Search


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MMsINC code: MMs02571245

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

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

InChI:

InChI=1/C22H22O6/c1-4-15(3)27-21(23)13-25-17-9-10-18-19(11-17)26-12-20(22(18)24)28-16-7-5-14(2)6-8-16/h5-12,15H,4,13H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.054 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -6.08919	SlogP: 4.21102	Reactive groups: 1

Topological Properties
Globularity: 0.0317671	Sterimol/B1: 2.18682	Sterimol/B2: 4.37877	Sterimol/B3: 4.52397
Sterimol/B4: 5.53157	Sterimol/L: 22.4832

Surface and Volume Properties
Accessible surface: 689.334	Positive charged surface: 413.449	Negative charged surface: 275.885	Volume: 361.625
Hydrophobic surface: 563.724	Hydrophilic surface: 125.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.