MMsINC Database Search


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MMsINC code: MMs01232953

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O(C)c1cc(\C=C(\C(=O)Nc2cc(O)ccc2)/C#N)c(O)cc1

InChI:

InChI=1/C17H14N2O4/c1-23-15-5-6-16(21)11(8-15)7-12(10-18)17(22)19-13-3-2-4-14(20)9-13/h2-9,20-21H,1H3,(H,19,22)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1913 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -3.57413	SlogP: 2.65208	Reactive groups: 0

Topological Properties
Globularity: 0.0503465	Sterimol/B1: 2.46896	Sterimol/B2: 3.274	Sterimol/B3: 4.12976
Sterimol/B4: 6.69736	Sterimol/L: 17.1152

Surface and Volume Properties
Accessible surface: 554.802	Positive charged surface: 339.294	Negative charged surface: 215.507	Volume: 286.625
Hydrophobic surface: 357.011	Hydrophilic surface: 197.791

Pharmacophoric Properties
Hydrogen bond donors: 3	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.