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MMsINC code: MMs03916555

Type: Ionized
Formula: C₂₂H₁₆NO₄-

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(N(C)C)cc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H17NO4/c1-23(2)13-7-9-17-19(11-13)27-20-12-14(24)8-10-18(20)21(17)15-5-3-4-6-16(15)22(25)26/h3-12H,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)=97.4874 kcal/mol

Physical Properties
Molecular Weight: 358.373 g/mol	logS: -5.88541	SlogP: 2.15049	Reactive groups: 1

Topological Properties
Globularity: 0.0815798	Sterimol/B1: 4.03303	Sterimol/B2: 4.10199	Sterimol/B3: 4.46537
Sterimol/B4: 8.52838	Sterimol/L: 14.1183

Surface and Volume Properties
Accessible surface: 585.047	Positive charged surface: 350.187	Negative charged surface: 232.351	Volume: 335.75
Hydrophobic surface: 466.175	Hydrophilic surface: 118.872

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03916554
SIAL-ZINC04521305