MMsINC Database Search


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MMsINC code: MMs00485418

Type: Ionized
Formula: C₁₉H₁₉N₂O₄+

SMILES:

O1c2c(ccc(NC(=O)C([NH3+])Cc3ccc(O)cc3)c2)C(=CC1=O)C

InChI:

InChI=1/C19H18N2O4/c1-11-8-18(23)25-17-10-13(4-7-15(11)17)21-19(24)16(20)9-12-2-5-14(22)6-3-12/h2-8,10,16,22H,9,20H2,1H3,(H,21,24)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8512 kcal/mol

Physical Properties
Molecular Weight: 339.371 g/mol	logS: -4.43788	SlogP: 1.50617	Reactive groups: 0

Topological Properties
Globularity: 0.0303457	Sterimol/B1: 2.39497	Sterimol/B2: 2.94897	Sterimol/B3: 3.96185
Sterimol/B4: 6.55763	Sterimol/L: 19.2959

Surface and Volume Properties
Accessible surface: 598.857	Positive charged surface: 361.549	Negative charged surface: 237.307	Volume: 323.75
Hydrophobic surface: 393.776	Hydrophilic surface: 205.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs00485417
BACHEM-ZINC04899853