MMsINC Database Search


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MMsINC code: MMs02044414

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.723 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -6.04224	SlogP: 3.8753	Reactive groups: 1

Topological Properties
Globularity: 0.0249632	Sterimol/B1: 2.62778	Sterimol/B2: 3.14223	Sterimol/B3: 4.28177
Sterimol/B4: 6.54573	Sterimol/L: 22.1875

Surface and Volume Properties
Accessible surface: 673.263	Positive charged surface: 426.843	Negative charged surface: 246.419	Volume: 361.625
Hydrophobic surface: 520.554	Hydrophilic surface: 152.709

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.