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MMsINC code: MMs01114465

Type: Ionized
Formula: C₂₂H₁₈NO₄-

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C22H19NO4/c1-27-17-13-11-16(12-14-17)20(15-7-3-2-4-8-15)23-21(24)18-9-5-6-10-19(18)22(25)26/h2-14,20H,1H3,(H,23,24)(H,25,26)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1135 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -5.34704	SlogP: 2.6736	Reactive groups: 0

Topological Properties
Globularity: 0.176337	Sterimol/B1: 2.24398	Sterimol/B2: 4.16622	Sterimol/B3: 4.59977
Sterimol/B4: 10.4362	Sterimol/L: 15.8966

Surface and Volume Properties
Accessible surface: 610.782	Positive charged surface: 337.53	Negative charged surface: 273.252	Volume: 347.25
Hydrophobic surface: 516.514	Hydrophilic surface: 94.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01114464
CHEMSTAR-ZINC04523743