MMsINC Database Search


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MMsINC code: MMs03819298

Type: Neutral
Formula: C₂₄H₁₆O₆

SMILES:

O1C2(c3c(cccc3)C1=O)c1c(Oc3c2ccc(O)c3)cc(OC(=O)C(C)=C)cc1

InChI:

InChI=1/C24H16O6/c1-13(2)22(26)28-15-8-10-19-21(12-15)29-20-11-14(25)7-9-18(20)24(19)17-6-4-3-5-16(17)23(27)30-24/h3-12,25H,1H2,2H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.622 kcal/mol

Physical Properties
Molecular Weight: 400.386 g/mol	logS: -6.47115	SlogP: 4.7532	Reactive groups: 0

Topological Properties
Globularity: 0.107701	Sterimol/B1: 3.39432	Sterimol/B2: 5.4584	Sterimol/B3: 5.9703
Sterimol/B4: 7.12898	Sterimol/L: 15.9436

Surface and Volume Properties
Accessible surface: 637.176	Positive charged surface: 325.793	Negative charged surface: 311.383	Volume: 361.75
Hydrophobic surface: 467.222	Hydrophilic surface: 169.954

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.