MMsINC Database Search


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MMsINC code: MMs02253185

Type: Ionized
Formula: C₂₂H₁₉O₂-

SMILES:

O=C([O-])CC1c2c(CCC1c1ccccc1)c1c(cc2)cccc1

InChI:

InChI=1/C22H20O2/c23-22(24)14-21-18(15-6-2-1-3-7-15)12-13-19-17-9-5-4-8-16(17)10-11-20(19)21/h1-11,18,21H,12-14H2,(H,23,24)/p-1/t18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1048 kcal/mol

Physical Properties
Molecular Weight: 315.392 g/mol	logS: -6.34048	SlogP: 3.79337	Reactive groups: 0

Topological Properties
Globularity: 0.092356	Sterimol/B1: 3.54563	Sterimol/B2: 3.55014	Sterimol/B3: 4.63508
Sterimol/B4: 6.00898	Sterimol/L: 16.5959

Surface and Volume Properties
Accessible surface: 548.398	Positive charged surface: 295.784	Negative charged surface: 240.948	Volume: 321.125
Hydrophobic surface: 471.433	Hydrophilic surface: 76.965

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02253184
NCID-ZINC01599983