MMsINC Database Search


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MMsINC code: MMs00873790

Type: Neutral
Formula: C₂₆H₂₄O₅

SMILES:

o1c2c(cc(OCc3ccccc3C)cc2)c(C(OCC)=O)c1-c1ccc(OC)cc1

InChI:

InChI=1/C26H24O5/c1-4-29-26(27)24-22-15-21(30-16-19-8-6-5-7-17(19)2)13-14-23(22)31-25(24)18-9-11-20(28-3)12-10-18/h5-15H,4,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.097 kcal/mol

Physical Properties
Molecular Weight: 416.473 g/mol	logS: -8.27691	SlogP: 6.43892	Reactive groups: 0

Topological Properties
Globularity: 0.0153873	Sterimol/B1: 2.11681	Sterimol/B2: 2.46925	Sterimol/B3: 4.78747
Sterimol/B4: 9.36602	Sterimol/L: 21.8559

Surface and Volume Properties
Accessible surface: 729.9	Positive charged surface: 450.642	Negative charged surface: 274.289	Volume: 405.5
Hydrophobic surface: 655.398	Hydrophilic surface: 74.502

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.