MMsINC Database Search


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

MMsINC code: MMs02851700

Type: Ionized
Formula: C₁₇H₁₅O₄-

SMILES:

O(C(C)c1ccc(cc1)C)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H16O4/c1-11-7-9-13(10-8-11)12(2)21-17(20)15-6-4-3-5-14(15)16(18)19/h3-10,12H,1-2H3,(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9862 kcal/mol

Physical Properties
Molecular Weight: 283.303 g/mol	logS: -4.56549	SlogP: 2.37202	Reactive groups: 0

Topological Properties
Globularity: 0.109878	Sterimol/B1: 2.99321	Sterimol/B2: 3.26063	Sterimol/B3: 4.29046
Sterimol/B4: 6.27637	Sterimol/L: 14.5514

Surface and Volume Properties
Accessible surface: 525.846	Positive charged surface: 276.355	Negative charged surface: 249.49	Volume: 273.875
Hydrophobic surface: 413.449	Hydrophilic surface: 112.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02851699
PUBCHEM-ZINC02015344