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MMsINC code: MMs00468559

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

OC(=O)C(NC(=O)Cc1c2c([nH]c1)cccc2)CCC(O)=O

InChI:

InChI=1/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1233 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -1.95775	SlogP: 1.14457	Reactive groups: 0

Topological Properties
Globularity: 0.047624	Sterimol/B1: 2.8918	Sterimol/B2: 3.49592	Sterimol/B3: 3.92687
Sterimol/B4: 6.25168	Sterimol/L: 16.3722

Surface and Volume Properties
Accessible surface: 543.683	Positive charged surface: 322.428	Negative charged surface: 217.645	Volume: 274.125
Hydrophobic surface: 285.233	Hydrophilic surface: 258.45

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs00468560
AURORAFEINCHEMIE-ZINC04090458