MMsINC Database Search


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MMsINC code: MMs00695868

Type: Neutral
Formula: C₂₄H₂₆O₆

SMILES:

O1C=C(Oc2cc(cc(c2)C)C)C(=O)c2c1cc(OC(CC)C(OCCC)=O)cc2

InChI:

InChI=1/C24H26O6/c1-5-9-27-24(26)20(6-2)29-17-7-8-19-21(13-17)28-14-22(23(19)25)30-18-11-15(3)10-16(4)12-18/h7-8,10-14,20H,5-6,9H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.863 kcal/mol

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

Topological Properties
Globularity: 0.0388875	Sterimol/B1: 3.19769	Sterimol/B2: 3.65162	Sterimol/B3: 5.13429
Sterimol/B4: 7.41448	Sterimol/L: 22.3211

Surface and Volume Properties
Accessible surface: 738.992	Positive charged surface: 464.11	Negative charged surface: 274.883	Volume: 398.25
Hydrophobic surface: 610.364	Hydrophilic surface: 128.628

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.