MMsINC Database Search


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MMsINC code: MMs00825450

Type: Neutral
Formula: C₂₁H₂₂O₅

SMILES:

O(CC=C)c1ccc(cc1OC)\C=C\C(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H22O5/c1-5-12-26-19-10-7-15(13-20(19)24-3)6-9-17(22)16-8-11-18(23-2)21(14-16)25-4/h5-11,13-14H,1,12H2,2-4H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.622 kcal/mol

Physical Properties
Molecular Weight: 354.402 g/mol	logS: -4.66126	SlogP: 4.1733	Reactive groups: 1

Topological Properties
Globularity: 0.0078101	Sterimol/B1: 2.04137	Sterimol/B2: 2.50215	Sterimol/B3: 2.74239
Sterimol/B4: 9.23617	Sterimol/L: 19.6079

Surface and Volume Properties
Accessible surface: 672.673	Positive charged surface: 459.403	Negative charged surface: 213.27	Volume: 352
Hydrophobic surface: 546.404	Hydrophilic surface: 126.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.