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MMsINC code: MMs01210900

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O=C1N(c2ccc(cc2)C(=O)C)C(=O)N(c2c1cccc2)C(C(O)=O)C

InChI:

InChI=1/C19H16N2O5/c1-11(18(24)25)20-16-6-4-3-5-15(16)17(23)21(19(20)26)14-9-7-13(8-10-14)12(2)22/h3-11H,1-2H3,(H,24,25)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.882 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -4.1851	SlogP: 2.9491	Reactive groups: 0

Topological Properties
Globularity: 0.0947219	Sterimol/B1: 2.38335	Sterimol/B2: 3.03186	Sterimol/B3: 5.4325
Sterimol/B4: 8.16835	Sterimol/L: 16.0226

Surface and Volume Properties
Accessible surface: 571.901	Positive charged surface: 311.574	Negative charged surface: 260.327	Volume: 314.5
Hydrophobic surface: 386.021	Hydrophilic surface: 185.88

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs01210901
COMGENEX-ZINC06801537