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MMsINC code: MMs03068752

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1-c1n[nH]c(c1)C(=O)[O-])CC

InChI:

InChI=1/C19H18N2O3/c1-2-13-8-9-18(24-12-14-6-4-3-5-7-14)15(10-13)16-11-17(19(22)23)21-20-16/h3-11H,2,12H2,1H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2354 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -5.40629	SlogP: 2.84797	Reactive groups: 0

Topological Properties
Globularity: 0.0878375	Sterimol/B1: 2.57039	Sterimol/B2: 3.11717	Sterimol/B3: 4.73013
Sterimol/B4: 9.25738	Sterimol/L: 16.1636

Surface and Volume Properties
Accessible surface: 591.164	Positive charged surface: 332.652	Negative charged surface: 258.512	Volume: 311.875
Hydrophobic surface: 420.189	Hydrophilic surface: 170.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03068751
PUBCHEM-ZINC03748244