MMsINC Database Search


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

MMsINC code: MMs00255596

Type: Ionized
Formula: C₂₀H₁₅O₂-

SMILES:

O=C([O-])CC(C)c1c2c3c4c(cc2)cccc4ccc3cc1

InChI:

InChI=1/C20H16O2/c1-12(11-18(21)22)16-9-7-15-6-5-13-3-2-4-14-8-10-17(16)20(15)19(13)14/h2-10,12H,11H2,1H3,(H,21,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9523 kcal/mol

Physical Properties
Molecular Weight: 287.338 g/mol	logS: -7.15848	SlogP: 3.8275	Reactive groups: 0

Topological Properties
Globularity: 0.0512431	Sterimol/B1: 2.42267	Sterimol/B2: 4.56887	Sterimol/B3: 4.70328
Sterimol/B4: 5.47308	Sterimol/L: 14.481

Surface and Volume Properties
Accessible surface: 498.033	Positive charged surface: 239.409	Negative charged surface: 228.274	Volume: 281.75
Hydrophobic surface: 394.708	Hydrophilic surface: 103.325

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

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:

MMs00255595
ASINEX-ZINC01661376