MMsINC Database Search


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MMsINC code: MMs00695843

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OCCCC)cc2

InChI:

InChI=1/C20H20O4/c1-3-4-10-22-15-8-9-17-18(12-15)23-13-19(20(17)21)24-16-7-5-6-14(2)11-16/h5-9,11-13H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7522 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -5.86903	SlogP: 4.66942	Reactive groups: 1

Topological Properties
Globularity: 0.0337412	Sterimol/B1: 3.52286	Sterimol/B2: 3.71456	Sterimol/B3: 3.95788
Sterimol/B4: 5.5005	Sterimol/L: 20.2571

Surface and Volume Properties
Accessible surface: 616.254	Positive charged surface: 380.797	Negative charged surface: 235.456	Volume: 320.25
Hydrophobic surface: 547.715	Hydrophilic surface: 68.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.