MMsINC Database Search


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MMsINC code: MMs00860398

Type: Neutral
Formula: C₂₄H₂₆O₆

SMILES:

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

InChI:

InChI=1/C24H26O6/c1-6-16(4)28-24(26)17(5)29-18-7-8-20-21(12-18)27-13-22(23(20)25)30-19-10-14(2)9-15(3)11-19/h7-13,16-17H,6H2,1-5H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.474 kcal/mol

Physical Properties
Molecular Weight: 410.466 g/mol	logS: -6.89032	SlogP: 4.90794	Reactive groups: 1

Topological Properties
Globularity: 0.0331546	Sterimol/B1: 2.93968	Sterimol/B2: 3.18294	Sterimol/B3: 5.40427
Sterimol/B4: 5.91873	Sterimol/L: 21.9223

Surface and Volume Properties
Accessible surface: 730.854	Positive charged surface: 442.87	Negative charged surface: 287.984	Volume: 398
Hydrophobic surface: 595.899	Hydrophilic surface: 134.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.