MMsINC Database Search


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MMsINC code: MMs02628305

Type: Neutral
Formula: C₁₆H₁₃ClFNO₄

SMILES:

Clc1ccc(OC)cc1C(OCC(=O)Nc1ccc(F)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.51 kcal/mol

Physical Properties
Molecular Weight: 337.734 g/mol	logS: -4.84269	SlogP: 3.2832	Reactive groups: 0

Topological Properties
Globularity: 0.0129669	Sterimol/B1: 2.54007	Sterimol/B2: 2.57255	Sterimol/B3: 2.95012
Sterimol/B4: 8.44205	Sterimol/L: 16.7241

Surface and Volume Properties
Accessible surface: 567.865	Positive charged surface: 315.997	Negative charged surface: 251.867	Volume: 287.75
Hydrophobic surface: 484.157	Hydrophilic surface: 83.708

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.