MMsINC Database Search


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MMsINC code: MMs01501681

Type: Neutral
Formula: C₁₉H₁₈FNO₃

SMILES:

Fc1cc(ccc1)\C=C\C(=O)Nc1ccc(cc1)C(OC(C)C)=O

InChI:

InChI=1/C19H18FNO3/c1-13(2)24-19(23)15-7-9-17(10-8-15)21-18(22)11-6-14-4-3-5-16(20)12-14/h3-13H,1-2H3,(H,21,22)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4103 kcal/mol

Physical Properties
Molecular Weight: 327.355 g/mol	logS: -5.19182	SlogP: 4.0428	Reactive groups: 0

Topological Properties
Globularity: 0.0142484	Sterimol/B1: 2.76675	Sterimol/B2: 2.97723	Sterimol/B3: 3.72699
Sterimol/B4: 4.95199	Sterimol/L: 21.1418

Surface and Volume Properties
Accessible surface: 615.272	Positive charged surface: 336.796	Negative charged surface: 278.476	Volume: 315.625
Hydrophobic surface: 494.945	Hydrophilic surface: 120.327

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.