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MMsINC code: MMs01461392

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(CC#N)c1ccc(cc1OC)\C=C\C(OCC(=O)NC1CC1)=O

InChI:

InChI=1/C17H18N2O5/c1-22-15-10-12(2-6-14(15)23-9-8-18)3-7-17(21)24-11-16(20)19-13-4-5-13/h2-3,6-7,10,13H,4-5,9,11H2,1H3,(H,19,20)/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8961 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -3.47551	SlogP: 1.43258	Reactive groups: 0

Topological Properties
Globularity: 0.00971396	Sterimol/B1: 1.99786	Sterimol/B2: 2.72691	Sterimol/B3: 2.91864
Sterimol/B4: 8.27444	Sterimol/L: 21.228

Surface and Volume Properties
Accessible surface: 645.405	Positive charged surface: 412.461	Negative charged surface: 232.944	Volume: 310.375
Hydrophobic surface: 392.908	Hydrophilic surface: 252.497

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.