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MMsINC code: MMs01085558

Type: Ionized
Formula: C₁₉H₁₄NO₅-

SMILES:

O=C1N(CC(C(=O)c2ccccc2)CC(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C19H15NO5/c21-16(22)10-13(17(23)12-6-2-1-3-7-12)11-20-18(24)14-8-4-5-9-15(14)19(20)25/h1-9,13H,10-11H2,(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9153 kcal/mol

Physical Properties
Molecular Weight: 336.323 g/mol	logS: -3.92867	SlogP: 0.9217	Reactive groups: 0

Topological Properties
Globularity: 0.0645795	Sterimol/B1: 2.75823	Sterimol/B2: 3.57948	Sterimol/B3: 3.9209
Sterimol/B4: 7.74232	Sterimol/L: 16.3811

Surface and Volume Properties
Accessible surface: 553.159	Positive charged surface: 269.932	Negative charged surface: 283.227	Volume: 303.75
Hydrophobic surface: 382.533	Hydrophilic surface: 170.626

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

MMs01085557
CHEMSTAR-ZINC03465913