MMsINC Database Search


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

MMsINC code: MMs01225901

Type: Neutral
Formula: C₁₆H₁₃O₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C16H14O3/c17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,17,18)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3605 kcal/mol

Physical Properties
Molecular Weight: 253.277 g/mol	logS: -3.93883	SlogP: 2.2951	Reactive groups: 0

Topological Properties
Globularity: 0.0463205	Sterimol/B1: 3.47688	Sterimol/B2: 3.53519	Sterimol/B3: 3.68277
Sterimol/B4: 3.8254	Sterimol/L: 17.9454

Surface and Volume Properties
Accessible surface: 516.127	Positive charged surface: 259.063	Negative charged surface: 257.063	Volume: 251.875
Hydrophobic surface: 398.053	Hydrophilic surface: 118.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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

MMs01225902
ENAMINE-ZINC00160737