MMsINC Database Search


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MMsINC code: MMs03519810

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O1C(C(C)C(C)C1c1cc(OC)c(O)cc1)c1cc(OC)c(O)cc1

InChI:

InChI=1/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.44 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -3.60176	SlogP: 4.3908	Reactive groups: 0

Topological Properties
Globularity: 0.0996482	Sterimol/B1: 2.51402	Sterimol/B2: 3.93958	Sterimol/B3: 5.13015
Sterimol/B4: 5.57871	Sterimol/L: 16.4985

Surface and Volume Properties
Accessible surface: 597.756	Positive charged surface: 440.29	Negative charged surface: 157.466	Volume: 335.75
Hydrophobic surface: 440.139	Hydrophilic surface: 157.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.