MMsINC Database Search


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

MMsINC code: MMs03612136

Type: Ionized
Formula: C₁₇H₁₅O₃-

SMILES:

O(Cc1ccc(cc1)C)c1ccccc1\C=C\C(=O)[O-]

InChI:

InChI=1/C17H16O3/c1-13-6-8-14(9-7-13)12-20-16-5-3-2-4-15(16)10-11-17(18)19/h2-11H,12H2,1H3,(H,18,19)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.757 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -4.41275	SlogP: 2.60352	Reactive groups: 0

Topological Properties
Globularity: 0.0148328	Sterimol/B1: 2.49931	Sterimol/B2: 2.5817	Sterimol/B3: 5.79016
Sterimol/B4: 5.9666	Sterimol/L: 15.0687

Surface and Volume Properties
Accessible surface: 524.534	Positive charged surface: 270.019	Negative charged surface: 254.515	Volume: 269.5
Hydrophobic surface: 411.631	Hydrophilic surface: 112.903

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:

Parent related molecule:

MMs03612135
PUBCHEM-ZINC06204533