MMsINC Database Search


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MMsINC code: MMs02572654

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

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

InChI:

InChI=1/C23H24O6/c1-13(2)27-23(25)16(5)28-17-6-7-19-20(11-17)26-12-21(22(19)24)29-18-9-14(3)8-15(4)10-18/h6-13,16H,1-5H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.305 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.68855	SlogP: 4.51784	Reactive groups: 1

Topological Properties
Globularity: 0.0596691	Sterimol/B1: 2.27055	Sterimol/B2: 4.54209	Sterimol/B3: 6.45145
Sterimol/B4: 6.46726	Sterimol/L: 20.5447

Surface and Volume Properties
Accessible surface: 713.345	Positive charged surface: 428.838	Negative charged surface: 284.507	Volume: 381.125
Hydrophobic surface: 572.4	Hydrophilic surface: 140.945

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.