MMsINC Database Search


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

MMsINC code: MMs02361304

Type: Ionized
Formula: C₁₇H₁₇O₄-

SMILES:

O(C)c1cc(ccc1OC)C(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H18O4/c1-20-15-9-8-13(11-16(15)21-2)14(17(18)19)10-12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,18,19)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9303 kcal/mol

Physical Properties
Molecular Weight: 285.319 g/mol	logS: -3.48089	SlogP: 1.77997	Reactive groups: 0

Topological Properties
Globularity: 0.0748937	Sterimol/B1: 2.47648	Sterimol/B2: 2.51535	Sterimol/B3: 5.54585
Sterimol/B4: 6.98271	Sterimol/L: 16.3018

Surface and Volume Properties
Accessible surface: 537.219	Positive charged surface: 348.249	Negative charged surface: 188.97	Volume: 281.75
Hydrophobic surface: 454.677	Hydrophilic surface: 82.542

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:

MMs02361303
NCID-ZINC01747927