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MMsINC code: MMs01709164

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O(CC)c1cc(ccc1OC)\C=C(\C(=O)Nc1ccccc1C(O)=O)/C#N

InChI:

InChI=1/C20H18N2O5/c1-3-27-18-11-13(8-9-17(18)26-2)10-14(12-21)19(23)22-16-7-5-4-6-15(16)20(24)25/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.471 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.64502	SlogP: 3.33778	Reactive groups: 0

Topological Properties
Globularity: 0.0109596	Sterimol/B1: 2.52348	Sterimol/B2: 2.55843	Sterimol/B3: 3.15923
Sterimol/B4: 8.2798	Sterimol/L: 17.7016

Surface and Volume Properties
Accessible surface: 643.043	Positive charged surface: 408.95	Negative charged surface: 234.093	Volume: 339.5
Hydrophobic surface: 443.12	Hydrophilic surface: 199.923

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01709165
ENAMINE-ZINC06880968