MMsINC Database Search


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MMsINC code: MMs01552131

Type: Neutral
Formula: C₁₈H₁₈FNO₃

SMILES:

Fc1ccc(NC(=O)C(OC(=O)c2ccc(cc2)CC)C)cc1

InChI:

InChI=1/C18H18FNO3/c1-3-13-4-6-14(7-5-13)18(22)23-12(2)17(21)20-16-10-8-15(19)9-11-16/h4-12H,3H2,1-2H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7471 kcal/mol

Physical Properties
Molecular Weight: 315.344 g/mol	logS: -5.37437	SlogP: 3.57207	Reactive groups: 0

Topological Properties
Globularity: 0.0286925	Sterimol/B1: 2.50859	Sterimol/B2: 3.07803	Sterimol/B3: 3.72806
Sterimol/B4: 6.70327	Sterimol/L: 18.4586

Surface and Volume Properties
Accessible surface: 584.967	Positive charged surface: 329.191	Negative charged surface: 255.776	Volume: 302.25
Hydrophobic surface: 474.114	Hydrophilic surface: 110.853

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.