MMsINC Database Search


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MMsINC code: MMs01088415

Type: Neutral
Formula: C₁₉H₁₈FNO₃

SMILES:

Fc1ccccc1C(O\N=C/1\CCCc2cc(OC)c(cc\12)C)=O

InChI:

InChI=1/C19H18FNO3/c1-12-10-15-13(11-18(12)23-2)6-5-9-17(15)21-24-19(22)14-7-3-4-8-16(14)20/h3-4,7-8,10-11H,5-6,9H2,1-2H3/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.817 kcal/mol

Physical Properties
Molecular Weight: 327.355 g/mol	logS: -5.06786	SlogP: 4.04009	Reactive groups: 0

Topological Properties
Globularity: 0.0292929	Sterimol/B1: 2.26698	Sterimol/B2: 2.97058	Sterimol/B3: 3.69807
Sterimol/B4: 8.48683	Sterimol/L: 14.6849

Surface and Volume Properties
Accessible surface: 541.558	Positive charged surface: 347.671	Negative charged surface: 193.887	Volume: 306.125
Hydrophobic surface: 482.939	Hydrophilic surface: 58.619

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.