MMsINC Database Search


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MMsINC code: MMs02044454

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1c2c(cc(OC(C(OCC)=O)C)cc2)C(C)=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C22H22O6/c1-5-26-21(23)14(3)27-17-10-11-19-18(12-17)13(2)20(22(24)28-19)15-6-8-16(25-4)9-7-15/h6-12,14H,5H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.319 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -6.04224	SlogP: 3.8753	Reactive groups: 0

Topological Properties
Globularity: 0.0294645	Sterimol/B1: 2.89235	Sterimol/B2: 3.03339	Sterimol/B3: 4.59259
Sterimol/B4: 6.28203	Sterimol/L: 22.0284

Surface and Volume Properties
Accessible surface: 678.012	Positive charged surface: 432.106	Negative charged surface: 245.906	Volume: 364.5
Hydrophobic surface: 524.819	Hydrophilic surface: 153.193

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