MMsINC Database Search


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MMsINC code: MMs02344038

Type: Ionized
Formula: C₂₃H₁₆NO₂-

SMILES:

O=C([O-])c1c(c([nH]c1-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H17NO2/c25-23(26)20-19(16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)24-22(20)18-14-8-3-9-15-18/h1-15,24H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0309 kcal/mol

Physical Properties
Molecular Weight: 338.386 g/mol	logS: -7.27469	SlogP: 4.3792	Reactive groups: 0

Topological Properties
Globularity: 0.0956889	Sterimol/B1: 2.45081	Sterimol/B2: 3.26531	Sterimol/B3: 3.4081
Sterimol/B4: 9.00032	Sterimol/L: 15.0284

Surface and Volume Properties
Accessible surface: 598.25	Positive charged surface: 298.156	Negative charged surface: 300.094	Volume: 337.375
Hydrophobic surface: 507.983	Hydrophilic surface: 90.267

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02344037
NCID-ZINC01718740