MMsINC Database Search


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MMsINC code: MMs00749227

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

o1cccc1\C=C(\NC(=O)\C=C\c1ccccc1)/C(OCC=C)=O

InChI:

InChI=1/C19H17NO4/c1-2-12-24-19(22)17(14-16-9-6-13-23-16)20-18(21)11-10-15-7-4-3-5-8-15/h2-11,13-14H,1,12H2,(H,20,21)/b11-10+,17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9869 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.03207	SlogP: 3.1793	Reactive groups: 0

Topological Properties
Globularity: 0.0343555	Sterimol/B1: 2.11967	Sterimol/B2: 2.83966	Sterimol/B3: 3.64064
Sterimol/B4: 10.1369	Sterimol/L: 18.7595

Surface and Volume Properties
Accessible surface: 625.754	Positive charged surface: 325.504	Negative charged surface: 300.25	Volume: 316.125
Hydrophobic surface: 496.355	Hydrophilic surface: 129.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.