MMsINC Database Search


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MMsINC code: MMs02498125

Type: Neutral
Formula: C₂₀H₂₄O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C/c1ccc(OCCC)cc1

InChI:

InChI=1/C20H24O4/c1-5-12-24-17-10-8-15(9-11-17)6-7-16-13-18(21-2)20(23-4)19(14-16)22-3/h6-11,13-14H,5,12H2,1-4H3/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.004 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -4.98956	SlogP: 4.6716	Reactive groups: 0

Topological Properties
Globularity: 0.166513	Sterimol/B1: 2.74736	Sterimol/B2: 3.80682	Sterimol/B3: 5.94793
Sterimol/B4: 8.14589	Sterimol/L: 15.0085

Surface and Volume Properties
Accessible surface: 586.02	Positive charged surface: 447.369	Negative charged surface: 138.651	Volume: 335.25
Hydrophobic surface: 535.515	Hydrophilic surface: 50.505

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.