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MMsINC code: MMs00691737

Type: Ionized
Formula: C₂₁H₁₆NO₃-

SMILES:

O=C(NCc1ccccc1)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H17NO3/c23-20(22-14-15-8-2-1-3-9-15)18-12-6-4-10-16(18)17-11-5-7-13-19(17)21(24)25/h1-13H,14H2,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5243 kcal/mol

Physical Properties
Molecular Weight: 330.363 g/mol	logS: -5.95514	SlogP: 2.9135	Reactive groups: 0

Topological Properties
Globularity: 0.174344	Sterimol/B1: 4.15847	Sterimol/B2: 4.84196	Sterimol/B3: 5.09177
Sterimol/B4: 6.40104	Sterimol/L: 14.1211

Surface and Volume Properties
Accessible surface: 568.005	Positive charged surface: 297.389	Negative charged surface: 270.615	Volume: 319.625
Hydrophobic surface: 481.673	Hydrophilic surface: 86.332

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:

MMs00691736
CHEMBRIDGE-ZINC01228874