MMsINC Database Search


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MMsINC code: MMs02044453

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.528 kcal/mol

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

Topological Properties
Globularity: 0.0424861	Sterimol/B1: 2.01066	Sterimol/B2: 2.99609	Sterimol/B3: 4.26531
Sterimol/B4: 9.72125	Sterimol/L: 19.038

Surface and Volume Properties
Accessible surface: 665.162	Positive charged surface: 429.623	Negative charged surface: 235.539	Volume: 362.875
Hydrophobic surface: 516.726	Hydrophilic surface: 148.436

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.