MMsINC Database Search


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MMsINC code: MMs02290408

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O1c2cc(OC)ccc2C2Oc3c(C2C1(C)C)c(C)c(O)c(OC)c3

InChI:

InChI=1/C20H22O5/c1-10-16-14(9-15(23-5)18(10)21)24-19-12-7-6-11(22-4)8-13(12)25-20(2,3)17(16)19/h6-9,17,19,21H,1-5H3/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.425 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -4.01451	SlogP: 4.20162	Reactive groups: 0

Topological Properties
Globularity: 0.0705028	Sterimol/B1: 2.77948	Sterimol/B2: 2.78663	Sterimol/B3: 4.86069
Sterimol/B4: 7.76739	Sterimol/L: 16.3433

Surface and Volume Properties
Accessible surface: 559.598	Positive charged surface: 409.542	Negative charged surface: 150.055	Volume: 320.5
Hydrophobic surface: 460.455	Hydrophilic surface: 99.143

Pharmacophoric Properties
Hydrogen bond donors: 1	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.