MMsINC Database Search


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MMsINC code: MMs03320811

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O(CC=C(C)C)c1cc(O)c(cc1)C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C20H20O4/c1-14(2)11-12-24-17-8-9-18(20(23)13-17)19(22)10-5-15-3-6-16(21)7-4-15/h3-11,13,21,23H,12H2,1-2H3/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.264 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -4.44702	SlogP: 4.3389	Reactive groups: 1

Topological Properties
Globularity: 0.0125689	Sterimol/B1: 2.29025	Sterimol/B2: 2.72488	Sterimol/B3: 3.75707
Sterimol/B4: 8.15798	Sterimol/L: 19.5778

Surface and Volume Properties
Accessible surface: 621.014	Positive charged surface: 362.79	Negative charged surface: 258.224	Volume: 322.25
Hydrophobic surface: 471.324	Hydrophilic surface: 149.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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.