MMsINC Database Search


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MMsINC code: MMs02289741

Type: Neutral
Formula: C₁₉H₂₂O₆

SMILES:

O1c2c(C=CC1=O)ccc(OC)c2C(OCC)C(OC(=O)C)C(C)=C

InChI:

InChI=1/C19H22O6/c1-6-23-19(17(11(2)3)24-12(4)20)16-14(22-5)9-7-13-8-10-15(21)25-18(13)16/h7-10,17,19H,2,6H2,1,3-5H3/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1322 kcal/mol

Physical Properties
Molecular Weight: 346.379 g/mol	logS: -4.1935	SlogP: 3.3083	Reactive groups: 0

Topological Properties
Globularity: 0.525167	Sterimol/B1: 2.16838	Sterimol/B2: 3.54861	Sterimol/B3: 6.71728
Sterimol/B4: 9.37416	Sterimol/L: 12.7528

Surface and Volume Properties
Accessible surface: 598.498	Positive charged surface: 381.345	Negative charged surface: 217.153	Volume: 335.75
Hydrophobic surface: 471.816	Hydrophilic surface: 126.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.