MMsINC Database Search


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MMsINC code: MMs00868047

Type: Neutral
Formula: C₂₄H₂₆O₆

SMILES:

O1C=C(Oc2cc(ccc2C)C)C(=O)c2c1cc(OC(C(OCCCC)=O)C)cc2

InChI:

InChI=1/C24H26O6/c1-5-6-11-27-24(26)17(4)29-18-9-10-19-21(13-18)28-14-22(23(19)25)30-20-12-15(2)7-8-16(20)3/h7-10,12-14,17H,5-6,11H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.772 kcal/mol

Physical Properties
Molecular Weight: 410.466 g/mol	logS: -6.76488	SlogP: 4.90954	Reactive groups: 1

Topological Properties
Globularity: 0.0497722	Sterimol/B1: 2.95997	Sterimol/B2: 3.9273	Sterimol/B3: 4.24251
Sterimol/B4: 8.50361	Sterimol/L: 21.0679

Surface and Volume Properties
Accessible surface: 740.408	Positive charged surface: 462.835	Negative charged surface: 277.573	Volume: 398.625
Hydrophobic surface: 615.551	Hydrophilic surface: 124.857

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.