MMsINC Database Search


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MMsINC code: MMs03483186

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O1CC(Cc2cc(OC)c(O)cc2)C(C1)Cc1cc(OC)c(O)cc1

InChI:

InChI=1/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.762 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -3.07028	SlogP: 3.16274	Reactive groups: 0

Topological Properties
Globularity: 0.057184	Sterimol/B1: 2.21822	Sterimol/B2: 2.53638	Sterimol/B3: 4.65571
Sterimol/B4: 7.09778	Sterimol/L: 17.4329

Surface and Volume Properties
Accessible surface: 613.068	Positive charged surface: 460.147	Negative charged surface: 152.921	Volume: 336.5
Hydrophobic surface: 481.91	Hydrophilic surface: 131.158

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.