MMsINC Database Search


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MMsINC code: MMs00696452

Type: Neutral
Formula: C₂₄H₂₆O₆

SMILES:

O1C=C(Oc2ccc(cc2)CC)C(=O)c2c1cc(OC(CC)C(OCCC)=O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.323 kcal/mol

Physical Properties
Molecular Weight: 410.466 g/mol	logS: -6.80618	SlogP: 4.85507	Reactive groups: 1

Topological Properties
Globularity: 0.0462153	Sterimol/B1: 2.43391	Sterimol/B2: 2.89086	Sterimol/B3: 5.69024
Sterimol/B4: 9.08906	Sterimol/L: 21.8868

Surface and Volume Properties
Accessible surface: 735.089	Positive charged surface: 461.843	Negative charged surface: 273.246	Volume: 393.625
Hydrophobic surface: 587.196	Hydrophilic surface: 147.893

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.