MMsINC Database Search


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MMsINC code: MMs01690561

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(CC(C)C)c1ccc(cc1OC)\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C20H22O4/c1-14(2)13-24-19-11-5-15(12-20(19)23-3)4-10-18(22)16-6-8-17(21)9-7-16/h4-12,14,21H,13H2,1-3H3/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.716 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -4.43307	SlogP: 4.3317	Reactive groups: 1

Topological Properties
Globularity: 0.0140709	Sterimol/B1: 2.34267	Sterimol/B2: 3.82019	Sterimol/B3: 4.03625
Sterimol/B4: 7.27726	Sterimol/L: 18.613

Surface and Volume Properties
Accessible surface: 626.355	Positive charged surface: 403.511	Negative charged surface: 222.844	Volume: 327.5
Hydrophobic surface: 490.006	Hydrophilic surface: 136.349

Pharmacophoric Properties
Hydrogen bond donors: 1	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.