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MMsINC code: MMs03207185

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

Oc1ccc(N2N(C(=O)C(C\C=C(\CO)/C)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C20H20N2O4/c1-14(13-23)7-12-18-19(25)21(15-5-3-2-4-6-15)22(20(18)26)16-8-10-17(24)11-9-16/h2-11,18,23-24H,12-13H2,1H3/b14-7-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.141 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.22886	SlogP: 2.6319	Reactive groups: 0

Topological Properties
Globularity: 0.122938	Sterimol/B1: 3.23305	Sterimol/B2: 4.94529	Sterimol/B3: 5.05561
Sterimol/B4: 6.28327	Sterimol/L: 15.6877

Surface and Volume Properties
Accessible surface: 585.42	Positive charged surface: 358.649	Negative charged surface: 226.771	Volume: 336.25
Hydrophobic surface: 415.983	Hydrophilic surface: 169.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03207186
PUBCHEM-ZINC05132220