MMsINC Database Search


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MMsINC code: MMs03129496

Type: Ionized
Formula: C₂₂H₂₀NO₃-

SMILES:

O=C([O-])C([NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C[O-]

InChI:

InChI=1/C22H20NO3/c24-16-20(21(25)26)23-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,23H,16H2,(H,25,26)/q-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5736 kcal/mol

Physical Properties
Molecular Weight: 346.406 g/mol	logS: -4.76206	SlogP: 1.4024	Reactive groups: 0

Topological Properties
Globularity: 0.698324	Sterimol/B1: 2.64883	Sterimol/B2: 4.1876	Sterimol/B3: 6.6111
Sterimol/B4: 9.64679	Sterimol/L: 12.9108

Surface and Volume Properties
Accessible surface: 570.106	Positive charged surface: 293.5	Negative charged surface: 276.606	Volume: 344.625
Hydrophobic surface: 465.7	Hydrophilic surface: 104.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03129495
PUBCHEM-ZINC04530486