MMsINC Database Search


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MMsINC code: MMs01628024

Type: Neutral
Formula: C₁₉H₁₈FNO₅

SMILES:

Fc1cc(ccc1)C(=O)Nc1cc(cc(c1)C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C19H18FNO5/c1-3-25-18(23)13-8-14(19(24)26-4-2)11-16(10-13)21-17(22)12-6-5-7-15(20)9-12/h5-11H,3-4H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7738 kcal/mol

Physical Properties
Molecular Weight: 359.353 g/mol	logS: -5.06773	SlogP: 3.4314	Reactive groups: 0

Topological Properties
Globularity: 0.0192883	Sterimol/B1: 2.51931	Sterimol/B2: 2.7042	Sterimol/B3: 3.03502
Sterimol/B4: 9.62866	Sterimol/L: 17.8882

Surface and Volume Properties
Accessible surface: 650.839	Positive charged surface: 387.699	Negative charged surface: 263.14	Volume: 330.75
Hydrophobic surface: 489.169	Hydrophilic surface: 161.67

Pharmacophoric Properties
Hydrogen bond donors: 1	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.