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MMsINC code: MMs02237968

Type: Ionized
Formula: C₂₂H₁₆NO₃-

SMILES:

O=C(c1cc2c([nH]c3c2cccc3)c(C)c1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C22H17NO3/c1-12-7-9-14(10-8-12)21(24)17-11-16-15-5-3-4-6-18(15)23-20(16)13(2)19(17)22(25)26/h3-11,23H,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3584 kcal/mol

Physical Properties
Molecular Weight: 342.374 g/mol	logS: -6.45851	SlogP: 3.53244	Reactive groups: 0

Topological Properties
Globularity: 0.0772534	Sterimol/B1: 2.55327	Sterimol/B2: 4.3152	Sterimol/B3: 5.50052
Sterimol/B4: 5.93237	Sterimol/L: 17.3157

Surface and Volume Properties
Accessible surface: 585.22	Positive charged surface: 285.493	Negative charged surface: 288.148	Volume: 327.125
Hydrophobic surface: 484.826	Hydrophilic surface: 100.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02237967
NCID-ZINC01580340