MMsINC Database Search


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

MMsINC code: MMs00015568

Type: Ionized
Formula: C₂₀H₁₅O₂-

SMILES:

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

InChI:

InChI=1/C20H16O2/c21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.601 kcal/mol

Physical Properties
Molecular Weight: 287.338 g/mol	logS: -4.96112	SlogP: 2.7709	Reactive groups: 0

Topological Properties
Globularity: 0.316046	Sterimol/B1: 2.82122	Sterimol/B2: 3.05652	Sterimol/B3: 5.50809
Sterimol/B4: 8.81852	Sterimol/L: 12.1152

Surface and Volume Properties
Accessible surface: 506.051	Positive charged surface: 260.056	Negative charged surface: 245.994	Volume: 292.25
Hydrophobic surface: 449.774	Hydrophilic surface: 56.277

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:

MMs00015567
ACROSORGANICS-ZINC03860806