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MMsINC code: MMs02254477

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

OC(=O)C(NC(=O)C)(C(C)c1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C15H16N2O5/c1-8(11-7-16-12-6-4-3-5-10(11)12)15(13(19)20,14(21)22)17-9(2)18/h3-8,16H,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3614 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -2.08319	SlogP: 1.3155	Reactive groups: 0

Topological Properties
Globularity: 0.145717	Sterimol/B1: 2.27318	Sterimol/B2: 3.49352	Sterimol/B3: 5.3075
Sterimol/B4: 6.09406	Sterimol/L: 14.5779

Surface and Volume Properties
Accessible surface: 498.877	Positive charged surface: 292.521	Negative charged surface: 204.133	Volume: 271
Hydrophobic surface: 292.817	Hydrophilic surface: 206.06

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

MMs02254478
NCID-ZINC01601573