MMsINC Database Search


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

MMsINC code: MMs02658547

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O(CC(OCC(=O)c1ccc(OC)cc1)=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C19H20O5/c1-13-8-14(2)10-17(9-13)23-12-19(21)24-11-18(20)15-4-6-16(22-3)7-5-15/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.808 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -4.9409	SlogP: 3.11694	Reactive groups: 1

Topological Properties
Globularity: 0.00546469	Sterimol/B1: 2.10163	Sterimol/B2: 2.51235	Sterimol/B3: 2.51523
Sterimol/B4: 7.24168	Sterimol/L: 21.1138

Surface and Volume Properties
Accessible surface: 635.282	Positive charged surface: 403.882	Negative charged surface: 231.4	Volume: 322.25
Hydrophobic surface: 536.769	Hydrophilic surface: 98.513

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.