MMsINC Database Search


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MMsINC code: MMs02708608

Type: Ionized
Formula: C₂₂H₁₈NO₃-

SMILES:

O=C(N(Cc1ccccc1)c1cc(ccc1)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H19NO3/c1-16-8-7-11-18(14-16)23(15-17-9-3-2-4-10-17)21(24)19-12-5-6-13-20(19)22(25)26/h2-14H,15H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4608 kcal/mol

Physical Properties
Molecular Weight: 344.39 g/mol	logS: -5.72055	SlogP: 3.47192	Reactive groups: 0

Topological Properties
Globularity: 0.243818	Sterimol/B1: 2.37161	Sterimol/B2: 3.7248	Sterimol/B3: 4.76604
Sterimol/B4: 9.5558	Sterimol/L: 14.3962

Surface and Volume Properties
Accessible surface: 580.854	Positive charged surface: 309.41	Negative charged surface: 271.444	Volume: 340.25
Hydrophobic surface: 496.987	Hydrophilic surface: 83.867

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

search links for this molecule:

Parent related molecule:

MMs02708607
PUBCHEM-ZINC00577185