MMsINC Database Search


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MMsINC code: MMs00745138

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O(c1cc(OCCCOc2c(OC)cccc2OC)ccc1)c1ccccc1

InChI:

InChI=1/C23H24O5/c1-24-21-13-7-14-22(25-2)23(21)27-16-8-15-26-19-11-6-12-20(17-19)28-18-9-4-3-5-10-18/h3-7,9-14,17H,8,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.023 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -5.36522	SlogP: 5.344	Reactive groups: 0

Topological Properties
Globularity: 0.0487305	Sterimol/B1: 2.27699	Sterimol/B2: 4.03606	Sterimol/B3: 4.41116
Sterimol/B4: 9.18648	Sterimol/L: 20.5796

Surface and Volume Properties
Accessible surface: 713.622	Positive charged surface: 494.489	Negative charged surface: 219.132	Volume: 376.125
Hydrophobic surface: 690.873	Hydrophilic surface: 22.749

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.