MMsINC Database Search


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MMsINC code: MMs01612374

Type: Neutral
Formula: C₁₆H₁₃ClFNO₄

SMILES:

Clc1cc(N)c(cc1)C(OCC(=O)c1cc(F)c(OC)cc1)=O

InChI:

InChI=1/C16H13ClFNO4/c1-22-15-5-2-9(6-12(15)18)14(20)8-23-16(21)11-4-3-10(17)7-13(11)19/h2-7H,8,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5984 kcal/mol

Physical Properties
Molecular Weight: 337.734 g/mol	logS: -4.66639	SlogP: 3.1096	Reactive groups: 0

Topological Properties
Globularity: 0.00415043	Sterimol/B1: 2.4063	Sterimol/B2: 2.47579	Sterimol/B3: 4.27325
Sterimol/B4: 4.46823	Sterimol/L: 19.8504

Surface and Volume Properties
Accessible surface: 571.37	Positive charged surface: 311.274	Negative charged surface: 260.097	Volume: 286.625
Hydrophobic surface: 447.051	Hydrophilic surface: 124.319

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.