MMsINC Database Search


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MMsINC code: MMs02505023

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O1c2c(cc(O)c(OC)c2C)C(C)C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H22O5/c1-10-13-9-14(20)19(23-5)11(2)18(13)24-17(10)12-6-7-15(21-3)16(8-12)22-4/h6-10,17,20H,1-5H3/t10-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.969 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -3.53846	SlogP: 4.05912	Reactive groups: 0

Topological Properties
Globularity: 0.0786004	Sterimol/B1: 2.20186	Sterimol/B2: 3.49304	Sterimol/B3: 5.2917
Sterimol/B4: 6.32325	Sterimol/L: 16.4012

Surface and Volume Properties
Accessible surface: 591.53	Positive charged surface: 458.064	Negative charged surface: 133.466	Volume: 321.25
Hydrophobic surface: 497.124	Hydrophilic surface: 94.406

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.