MMsINC Database Search


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

MMsINC code: MMs02671786

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)C(C(CC)c1ccccc1)C

InChI:

InChI=1/C19H20O4/c1-3-15(14-9-5-4-6-10-14)13(2)23-19(22)17-12-8-7-11-16(17)18(20)21/h4-13,15H,3H2,1-2H3,(H,20,21)/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9855 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.60958	SlogP: 4.1239	Reactive groups: 0

Topological Properties
Globularity: 0.177003	Sterimol/B1: 2.37543	Sterimol/B2: 2.37839	Sterimol/B3: 6.60437
Sterimol/B4: 7.32972	Sterimol/L: 13.98

Surface and Volume Properties
Accessible surface: 551.205	Positive charged surface: 337.53	Negative charged surface: 213.675	Volume: 310.25
Hydrophobic surface: 417.272	Hydrophilic surface: 133.933

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

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

MMs02671787
PUBCHEM-ZINC00390813