MMsINC Database Search


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MMsINC code: MMs00622067

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(C)c1cc(OC)c(cc1C(=O)COc1ccccc1)CC

InChI:

InChI=1/C18H20O4/c1-4-13-10-15(18(21-3)11-17(13)20-2)16(19)12-22-14-8-6-5-7-9-14/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.908 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -4.31096	SlogP: 3.52787	Reactive groups: 0

Topological Properties
Globularity: 0.0204748	Sterimol/B1: 2.12048	Sterimol/B2: 2.56396	Sterimol/B3: 3.49106
Sterimol/B4: 9.53668	Sterimol/L: 17.0896

Surface and Volume Properties
Accessible surface: 579.376	Positive charged surface: 409.641	Negative charged surface: 169.735	Volume: 299.75
Hydrophobic surface: 511.469	Hydrophilic surface: 67.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.