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MMsINC code: MMs01347805

Type: Neutral
Formula: C₁₉H₁₅NO₆

SMILES:

O(C(=O)C)c1ccc(cc1)CC(N1C(=O)c2c(cccc2)C1=O)C(O)=O

InChI:

InChI=1/C19H15NO6/c1-11(21)26-13-8-6-12(7-9-13)10-16(19(24)25)20-17(22)14-4-2-3-5-15(14)18(20)23/h2-9,16H,10H2,1H3,(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1114 kcal/mol

Physical Properties
Molecular Weight: 353.33 g/mol	logS: -4.11346	SlogP: 1.90377	Reactive groups: 0

Topological Properties
Globularity: 0.107112	Sterimol/B1: 3.59422	Sterimol/B2: 4.27319	Sterimol/B3: 4.65509
Sterimol/B4: 7.74851	Sterimol/L: 14.1124

Surface and Volume Properties
Accessible surface: 575.898	Positive charged surface: 307.625	Negative charged surface: 268.273	Volume: 312.75
Hydrophobic surface: 393.314	Hydrophilic surface: 182.584

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

MMs01347806
ENAMINE-ZINC03280884