MMsINC Database Search


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MMsINC code: MMs03467301

Type: Ionized
Formula: C₂₀H₂₁O₅-

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)/p-1/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9429 kcal/mol

Physical Properties
Molecular Weight: 341.383 g/mol	logS: -4.7036	SlogP: 2.7831	Reactive groups: 0

Topological Properties
Globularity: 0.239106	Sterimol/B1: 2.37841	Sterimol/B2: 3.83377	Sterimol/B3: 5.61759
Sterimol/B4: 9.92111	Sterimol/L: 14.8067

Surface and Volume Properties
Accessible surface: 639.867	Positive charged surface: 439.575	Negative charged surface: 200.291	Volume: 339.5
Hydrophobic surface: 495.646	Hydrophilic surface: 144.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03467300
PUBCHEM-ZINC05967597