MMsINC Database Search


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MMsINC code: MMs03483171

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.313 kcal/mol

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

Topological Properties
Globularity: 0.0580024	Sterimol/B1: 2.40935	Sterimol/B2: 2.72456	Sterimol/B3: 4.8377
Sterimol/B4: 6.6217	Sterimol/L: 17.4403

Surface and Volume Properties
Accessible surface: 618.368	Positive charged surface: 462.347	Negative charged surface: 156.02	Volume: 337.625
Hydrophobic surface: 486.212	Hydrophilic surface: 132.156

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.