MMsINC Database Search


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MMsINC code: MMs01755857

Type: Neutral
Formula: C₂₄H₂₄O₇

SMILES:

O1c2c(cc(CC)c(OCC(OC)=O)c2)C(=O)C(c2cc3OCCOc3cc2)=C1CC

InChI:

InChI=1/C24H24O7/c1-4-14-10-16-20(12-19(14)30-13-22(25)27-3)31-17(5-2)23(24(16)26)15-6-7-18-21(11-15)29-9-8-28-18/h6-7,10-12H,4-5,8-9,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.337 kcal/mol

Physical Properties
Molecular Weight: 424.449 g/mol	logS: -6.15105	SlogP: 3.96837	Reactive groups: 1

Topological Properties
Globularity: 0.0401569	Sterimol/B1: 2.35313	Sterimol/B2: 2.69557	Sterimol/B3: 4.82576
Sterimol/B4: 8.87829	Sterimol/L: 21.2908

Surface and Volume Properties
Accessible surface: 715.336	Positive charged surface: 512.779	Negative charged surface: 202.557	Volume: 395.875
Hydrophobic surface: 571.324	Hydrophilic surface: 144.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.