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MMsINC code: MMs01530751

Type: Neutral
Formula: C₁₇H₁₃NO₆

SMILES:

O=C1N(C(CCC(O)=O)C(O)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C17H13NO6/c19-13(20)8-7-12(17(23)24)18-15(21)10-5-1-3-9-4-2-6-11(14(9)10)16(18)22/h1-6,12H,7-8H2,(H,19,20)(H,23,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4634 kcal/mol

Physical Properties
Molecular Weight: 327.292 g/mol	logS: -3.88798	SlogP: 1.7538	Reactive groups: 0

Topological Properties
Globularity: 0.2673	Sterimol/B1: 2.3213	Sterimol/B2: 3.63245	Sterimol/B3: 5.79908
Sterimol/B4: 6.60664	Sterimol/L: 12.8148

Surface and Volume Properties
Accessible surface: 519.005	Positive charged surface: 271.819	Negative charged surface: 236.366	Volume: 278.75
Hydrophobic surface: 292.73	Hydrophilic surface: 226.275

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01530752
ENAMINE-ZINC04031489