MMsINC Database Search


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MMsINC code: MMs01412006

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1ccccc1NC(=O)C(OC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C17H16FNO3/c1-11-7-9-13(10-8-11)17(21)22-12(2)16(20)19-15-6-4-3-5-14(15)18/h3-10,12H,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1616 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.85915	SlogP: 3.31812	Reactive groups: 0

Topological Properties
Globularity: 0.0299431	Sterimol/B1: 3.08937	Sterimol/B2: 3.25433	Sterimol/B3: 3.28946
Sterimol/B4: 6.07002	Sterimol/L: 17.902

Surface and Volume Properties
Accessible surface: 555.58	Positive charged surface: 304.71	Negative charged surface: 250.87	Volume: 286.5
Hydrophobic surface: 470.009	Hydrophilic surface: 85.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.