MMsINC Database Search


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

MMsINC code: MMs00854059

Type: Ionized
Formula: C₁₆H₁₇O₅-

SMILES:

O1c2c(ccc(OC(C(=O)[O-])C)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C16H18O5/c1-4-5-11-8-14(17)21-15-9(2)13(7-6-12(11)15)20-10(3)16(18)19/h6-8,10H,4-5H2,1-3H3,(H,18,19)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8635 kcal/mol

Physical Properties
Molecular Weight: 289.307 g/mol	logS: -4.92619	SlogP: 1.61472	Reactive groups: 0

Topological Properties
Globularity: 0.0524001	Sterimol/B1: 2.22068	Sterimol/B2: 2.70735	Sterimol/B3: 4.27756
Sterimol/B4: 8.27441	Sterimol/L: 14.9661

Surface and Volume Properties
Accessible surface: 524.48	Positive charged surface: 303.741	Negative charged surface: 220.74	Volume: 277.125
Hydrophobic surface: 337.603	Hydrophilic surface: 186.877

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

MMs00854058
CHEMDIV-ZINC00489188