MMsINC Database Search


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MMsINC code: MMs00601276

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O1C(C)=C(C(OCC)=O)C(C(C#N)=C1N)c1cc(OC)c(O)cc1

InChI:

InChI=1/C17H18N2O5/c1-4-23-17(21)14-9(2)24-16(19)11(8-18)15(14)10-5-6-12(20)13(7-10)22-3/h5-7,15,20H,4,19H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8881 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -3.50216	SlogP: 2.04558	Reactive groups: 0

Topological Properties
Globularity: 0.289023	Sterimol/B1: 2.45538	Sterimol/B2: 4.38872	Sterimol/B3: 4.46201
Sterimol/B4: 10.996	Sterimol/L: 12.9076

Surface and Volume Properties
Accessible surface: 576.833	Positive charged surface: 382.629	Negative charged surface: 194.205	Volume: 309.5
Hydrophobic surface: 347.337	Hydrophilic surface: 229.496

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: no related molecules available.