MMsINC Database Search


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MMsINC code: MMs00766299

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1)/C(=N\OC(=O)\C=C\c1ccccc1)/N

InChI:

InChI=1/C17H16N2O3/c1-21-15-10-8-14(9-11-15)17(18)19-22-16(20)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H2,18,19)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.679 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.48443	SlogP: 2.5721	Reactive groups: 0

Topological Properties
Globularity: 0.00143202	Sterimol/B1: 2.37476	Sterimol/B2: 2.37534	Sterimol/B3: 3.87832
Sterimol/B4: 4.40174	Sterimol/L: 20.8212

Surface and Volume Properties
Accessible surface: 576.88	Positive charged surface: 334.257	Negative charged surface: 242.624	Volume: 288.875
Hydrophobic surface: 460.285	Hydrophilic surface: 116.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.