MMsINC Database Search


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MMsINC code: MMs03448780

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C)c1cc(ccc1OC)C(C)c1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C21H23NO4/c1-13(14-6-7-17(23-2)18(10-14)24-3)21-16-12-20(26-5)19(25-4)11-15(16)8-9-22-21/h6-13H,1-5H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.46 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.36376	SlogP: 4.421	Reactive groups: 0

Topological Properties
Globularity: 0.142716	Sterimol/B1: 2.05165	Sterimol/B2: 5.28685	Sterimol/B3: 6.27373
Sterimol/B4: 6.9058	Sterimol/L: 17.0633

Surface and Volume Properties
Accessible surface: 631.704	Positive charged surface: 504.521	Negative charged surface: 117.165	Volume: 347.625
Hydrophobic surface: 576.774	Hydrophilic surface: 54.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.