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MMsINC code: MMs01085555

Type: Neutral
Formula: C₁₉H₁₅NO₅

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)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0605 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -3.66822	SlogP: 2.2564	Reactive groups: 0

Topological Properties
Globularity: 0.0769241	Sterimol/B1: 2.69981	Sterimol/B2: 2.84308	Sterimol/B3: 4.47691
Sterimol/B4: 7.45014	Sterimol/L: 16.4715

Surface and Volume Properties
Accessible surface: 552.78	Positive charged surface: 293.347	Negative charged surface: 259.433	Volume: 303.625
Hydrophobic surface: 395.545	Hydrophilic surface: 157.235

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

MMs01085556
CHEMSTAR-ZINC03465910