MMsINC Database Search


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MMsINC code: MMs00640943

Type: Neutral
Formula: C₂₄H₂₆O₆

SMILES:

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

InChI:

InChI=1/C24H26O6/c1-14(2)12-28-24(26)17(5)29-18-6-7-20-21(11-18)27-13-22(23(20)25)30-19-9-15(3)8-16(4)10-19/h6-11,13-14,17H,12H2,1-5H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.597 kcal/mol

Physical Properties
Molecular Weight: 410.466 g/mol	logS: -6.76488	SlogP: 4.76544	Reactive groups: 1

Topological Properties
Globularity: 0.0358402	Sterimol/B1: 2.26937	Sterimol/B2: 4.33518	Sterimol/B3: 4.57944
Sterimol/B4: 6.69079	Sterimol/L: 22.5998

Surface and Volume Properties
Accessible surface: 738.488	Positive charged surface: 454.463	Negative charged surface: 284.026	Volume: 398.875
Hydrophobic surface: 595.965	Hydrophilic surface: 142.523

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.