MMsINC Database Search


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MMsINC code: MMs00779841

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O(CC(O)=O)c1ccc(cc1)\C=C(\C(=O)Nc1cc(ccc1)C)/C#N

InChI:

InChI=1/C19H16N2O4/c1-13-3-2-4-16(9-13)21-19(24)15(11-20)10-14-5-7-17(8-6-14)25-12-18(22)23/h2-10H,12H2,1H3,(H,21,24)(H,22,23)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.816 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.76779	SlogP: 3.0041	Reactive groups: 0

Topological Properties
Globularity: 0.0749003	Sterimol/B1: 2.33022	Sterimol/B2: 3.65227	Sterimol/B3: 4.86101
Sterimol/B4: 9.21261	Sterimol/L: 15.488

Surface and Volume Properties
Accessible surface: 606.583	Positive charged surface: 348.652	Negative charged surface: 257.931	Volume: 315.125
Hydrophobic surface: 400.429	Hydrophilic surface: 206.154

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

MMs00779842
CHEMBRIDGE-ZINC04723657