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MMsINC code: MMs03068776

Type: Ionized
Formula: C₂₀H₁₉N₂O₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1C(C)C)-c1n[nH]c(c1)C(=O)[O-]

InChI:

InChI=1/C20H20N2O3/c1-13(2)16-10-15(17-11-18(20(23)24)22-21-17)8-9-19(16)25-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8526 kcal/mol

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -5.60806	SlogP: 3.409	Reactive groups: 0

Topological Properties
Globularity: 0.0584742	Sterimol/B1: 2.39036	Sterimol/B2: 2.39189	Sterimol/B3: 4.90827
Sterimol/B4: 7.5447	Sterimol/L: 19.343

Surface and Volume Properties
Accessible surface: 616.824	Positive charged surface: 350.298	Negative charged surface: 266.526	Volume: 329.5
Hydrophobic surface: 418.438	Hydrophilic surface: 198.386

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:

MMs03068775
PUBCHEM-ZINC03748263