MMsINC Database Search


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MMsINC code: MMs03467300

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O(CC)c1cc(ccc1OCC)/C(=C/c1ccc(OC)cc1)/C(O)=O

InChI:

InChI=1/C20H22O5/c1-4-24-18-11-8-15(13-19(18)25-5-2)17(20(21)22)12-14-6-9-16(23-3)10-7-14/h6-13H,4-5H2,1-3H3,(H,21,22)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.003 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -4.44315	SlogP: 4.1178	Reactive groups: 0

Topological Properties
Globularity: 0.240196	Sterimol/B1: 2.32715	Sterimol/B2: 2.82129	Sterimol/B3: 5.91629
Sterimol/B4: 11.0271	Sterimol/L: 14.5352

Surface and Volume Properties
Accessible surface: 625.203	Positive charged surface: 439.272	Negative charged surface: 185.93	Volume: 336.25
Hydrophobic surface: 469.878	Hydrophilic surface: 155.325

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03467301
PUBCHEM-ZINC05967597