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MMsINC code: MMs00437434

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

O(C(C)C)c1ccc(cc1)\C=C/1\NC(=O)N(CC(O)=O)C\1=O

InChI:

InChI=1/C15H16N2O5/c1-9(2)22-11-5-3-10(4-6-11)7-12-14(20)17(8-13(18)19)15(21)16-12/h3-7,9H,8H2,1-2H3,(H,16,21)(H,18,19)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7783 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -3.0744	SlogP: 1.4511	Reactive groups: 0

Topological Properties
Globularity: 0.0454834	Sterimol/B1: 2.38984	Sterimol/B2: 3.72038	Sterimol/B3: 3.94839
Sterimol/B4: 7.10939	Sterimol/L: 15.1318

Surface and Volume Properties
Accessible surface: 538.107	Positive charged surface: 334.964	Negative charged surface: 203.143	Volume: 275.125
Hydrophobic surface: 294.507	Hydrophilic surface: 243.6

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00437435
ASINEX-ZINC05018760