MMsINC Database Search


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

MMsINC code: MMs02183620

Type: Ionized
Formula: C₁₆H₁₅O₅-

SMILES:

O(C)c1cc2CC3(CC(C(=O)[O-])C(=O)CC3)C(=O)c2cc1

InChI:

InChI=1/C16H16O5/c1-21-10-2-3-11-9(6-10)7-16(14(11)18)5-4-13(17)12(8-16)15(19)20/h2-3,6,12H,4-5,7-8H2,1H3,(H,19,20)/p-1/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0169 kcal/mol

Physical Properties
Molecular Weight: 287.291 g/mol	logS: -2.3335	SlogP: 0.53947	Reactive groups: 0

Topological Properties
Globularity: 0.12315	Sterimol/B1: 3.70061	Sterimol/B2: 4.17855	Sterimol/B3: 4.27241
Sterimol/B4: 4.69566	Sterimol/L: 15.2568

Surface and Volume Properties
Accessible surface: 484.761	Positive charged surface: 289.916	Negative charged surface: 194.845	Volume: 260.125
Hydrophobic surface: 331.725	Hydrophilic surface: 153.036

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

Parent related molecule:

MMs02183619
MDPI-ZINC03851979