MMsINC Database Search


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MMsINC code: MMs01728481

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O1N=C(\C(=C/c2ccc(OCC)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C18H15NO3/c1-2-21-15-10-8-13(9-11-15)12-16-17(19-22-18(16)20)14-6-4-3-5-7-14/h3-12H,2H2,1H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.266 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -5.4346	SlogP: 3.4298	Reactive groups: 0

Topological Properties
Globularity: 0.0867972	Sterimol/B1: 3.14981	Sterimol/B2: 3.83854	Sterimol/B3: 4.55364
Sterimol/B4: 5.58434	Sterimol/L: 14.6746

Surface and Volume Properties
Accessible surface: 493.392	Positive charged surface: 286.907	Negative charged surface: 206.485	Volume: 280
Hydrophobic surface: 377.047	Hydrophilic surface: 116.345

Pharmacophoric Properties
Hydrogen bond donors: 0	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.