MMsINC Database Search


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

MMsINC code: MMs02318858

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(C)c1ccc(cc1)/C(=C\c1ccccc1)/C(O)=O

InChI:

InChI=1/C16H14O3/c1-19-14-9-7-13(8-10-14)15(16(17)18)11-12-5-3-2-4-6-12/h2-11H,1H3,(H,17,18)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5669 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.68797	SlogP: 3.3204	Reactive groups: 0

Topological Properties
Globularity: 0.0877636	Sterimol/B1: 2.48782	Sterimol/B2: 3.25779	Sterimol/B3: 4.11293
Sterimol/B4: 5.76882	Sterimol/L: 16.2278

Surface and Volume Properties
Accessible surface: 490.736	Positive charged surface: 309.915	Negative charged surface: 180.821	Volume: 250.25
Hydrophobic surface: 411.882	Hydrophilic surface: 78.854

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

MMs02318859
NCID-ZINC01685707