MMsINC Database Search


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MMsINC code: MMs00063056

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

O1C2=C(C(C(C#N)=C1N)c1cc(O)c(O)cc1)C(=O)CCC2

InChI:

InChI=1/C16H14N2O4/c17-7-9-14(8-4-5-10(19)12(21)6-8)15-11(20)2-1-3-13(15)22-16(9)18/h4-6,14,19,21H,1-3,18H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7328 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -2.79289	SlogP: 1.91258	Reactive groups: 1

Topological Properties
Globularity: 0.223112	Sterimol/B1: 3.18425	Sterimol/B2: 5.06497	Sterimol/B3: 5.07746
Sterimol/B4: 5.444	Sterimol/L: 12.3905

Surface and Volume Properties
Accessible surface: 500.575	Positive charged surface: 313.16	Negative charged surface: 187.415	Volume: 266.125
Hydrophobic surface: 254.923	Hydrophilic surface: 245.652

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.