MMsINC Database Search


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MMsINC code: MMs00446923

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O(C(C(O)c1cc(OC)c(O)cc1)C)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5-13,20-22H,1-4H3/b6-5+/t13-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.192 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -4.49373	SlogP: 4.0389	Reactive groups: 0

Topological Properties
Globularity: 0.253598	Sterimol/B1: 2.78312	Sterimol/B2: 3.66133	Sterimol/B3: 6.94028
Sterimol/B4: 7.79553	Sterimol/L: 15.7051

Surface and Volume Properties
Accessible surface: 624.512	Positive charged surface: 442.22	Negative charged surface: 182.292	Volume: 340.375
Hydrophobic surface: 494.408	Hydrophilic surface: 130.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.