MMsINC Database Search


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MMsINC code: MMs01809068

Type: Ionized
Formula: C₂₂H₁₇O₂-

SMILES:

O=C([O-])c1ccc(cc1)C1CC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18O2/c23-21(24)17-13-11-16(12-14-17)20-15-22(20,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,20H,15H2,(H,23,24)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4469 kcal/mol

Physical Properties
Molecular Weight: 313.376 g/mol	logS: -6.16167	SlogP: 3.5237	Reactive groups: 0

Topological Properties
Globularity: 0.217766	Sterimol/B1: 2.71856	Sterimol/B2: 3.69999	Sterimol/B3: 4.85395
Sterimol/B4: 7.23503	Sterimol/L: 15.816

Surface and Volume Properties
Accessible surface: 557.634	Positive charged surface: 287.184	Negative charged surface: 270.45	Volume: 321.75
Hydrophobic surface: 457.187	Hydrophilic surface: 100.447

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:

MMs01809067
IBS-ZINC02227518