MMsINC Database Search


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MMsINC code: MMs03308639

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O1c2c(cc(cc2OC)\C=C\C)C(C)C1c1cc(OC)c(O)cc1

InChI:

InChI=1/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.52 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -4.7547	SlogP: 4.7752	Reactive groups: 0

Topological Properties
Globularity: 0.0868295	Sterimol/B1: 2.48233	Sterimol/B2: 4.23251	Sterimol/B3: 4.36619
Sterimol/B4: 7.44529	Sterimol/L: 17.8233

Surface and Volume Properties
Accessible surface: 604.225	Positive charged surface: 432.679	Negative charged surface: 171.546	Volume: 324
Hydrophobic surface: 493.89	Hydrophilic surface: 110.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.