MMsINC Database Search


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MMsINC code: MMs03207584

Type: Neutral
Formula: C₂₄H₂₄O₆

SMILES:

O(C(=O)C)c1ccc(cc1)/C(/C(=C\C)/c1ccc(OC(=O)C)cc1)=C\COC(=O)C

InChI:

InChI=1/C24H24O6/c1-5-23(19-6-10-21(11-7-19)29-17(3)26)24(14-15-28-16(2)25)20-8-12-22(13-9-20)30-18(4)27/h5-14H,15H2,1-4H3/b23-5-,24-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.942 kcal/mol

Physical Properties
Molecular Weight: 408.45 g/mol	logS: -6.22744	SlogP: 4.5872	Reactive groups: 0

Topological Properties
Globularity: 0.0939031	Sterimol/B1: 2.47952	Sterimol/B2: 5.45812	Sterimol/B3: 5.59129
Sterimol/B4: 9.60278	Sterimol/L: 17.8991

Surface and Volume Properties
Accessible surface: 726.643	Positive charged surface: 421.529	Negative charged surface: 305.113	Volume: 399.375
Hydrophobic surface: 579.807	Hydrophilic surface: 146.836

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

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.