MMsINC Database Search


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MMsINC code: MMs00539623

Type: Neutral
Formula: C₁₄H₁₈FNO₃

SMILES:

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

InChI:

InChI=1/C14H18FNO3/c1-9(2)19-14(18)13(16-10(3)17)8-11-4-6-12(15)7-5-11/h4-7,9,13H,8H2,1-3H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4164 kcal/mol

Physical Properties
Molecular Weight: 267.3 g/mol	logS: -2.95741	SlogP: 1.82447	Reactive groups: 0

Topological Properties
Globularity: 0.0870314	Sterimol/B1: 2.06243	Sterimol/B2: 4.78974	Sterimol/B3: 4.84688
Sterimol/B4: 6.26334	Sterimol/L: 14.5882

Surface and Volume Properties
Accessible surface: 507.225	Positive charged surface: 302.55	Negative charged surface: 204.675	Volume: 257.25
Hydrophobic surface: 404.202	Hydrophilic surface: 103.023

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.