MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02182671

Type: Ionized
Formula: C₁₉H₂₀O₅-2

SMILES:

O(C)c1cc2c(cc(cc2)C(C(C(=O)[O-])(C)C)CCC(=O)[O-])cc1

InChI:

InChI=1/C19H22O5/c1-19(2,18(22)23)16(8-9-17(20)21)14-5-4-13-11-15(24-3)7-6-12(13)10-14/h4-7,10-11,16H,8-9H2,1-3H3,(H,20,21)(H,22,23)/p-2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1719 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -4.10446	SlogP: 1.2382	Reactive groups: 0

Topological Properties
Globularity: 0.11698	Sterimol/B1: 2.1981	Sterimol/B2: 3.7755	Sterimol/B3: 5.57167
Sterimol/B4: 6.64504	Sterimol/L: 16.6539

Surface and Volume Properties
Accessible surface: 566.699	Positive charged surface: 319.015	Negative charged surface: 236.653	Volume: 318
Hydrophobic surface: 373.835	Hydrophilic surface: 192.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs02182670
MDPI-ZINC03850205