MMsINC Database Search


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

MMsINC code: MMs02656397

Type: Ionized
Formula: C₁₇H₁₃O₂-

SMILES:

O=C([O-])\C(=C\c1ccccc1C=C)\c1ccccc1

InChI:

InChI=1/C17H14O2/c1-2-13-8-6-7-11-15(13)12-16(17(18)19)14-9-4-3-5-10-14/h2-12H,1H2,(H,18,19)/p-1/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2319 kcal/mol

Physical Properties
Molecular Weight: 249.289 g/mol	logS: -4.99473	SlogP: 2.6201	Reactive groups: 0

Topological Properties
Globularity: 0.263511	Sterimol/B1: 3.39661	Sterimol/B2: 4.10804	Sterimol/B3: 4.83252
Sterimol/B4: 6.21996	Sterimol/L: 12.274

Surface and Volume Properties
Accessible surface: 473.922	Positive charged surface: 246.469	Negative charged surface: 227.453	Volume: 259.125
Hydrophobic surface: 355.489	Hydrophilic surface: 118.433

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

MMs02656396
PUBCHEM-ZINC00330187