MMsINC Database Search


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MMsINC code: MMs01260397

Type: Neutral
Formula: C₁₆H₁₃ClFNO₃

SMILES:

Clc1cc(NC(=O)Cc2ccccc2F)c(cc1)C(OC)=O

InChI:

InChI=1/C16H13ClFNO3/c1-22-16(21)12-7-6-11(17)9-14(12)19-15(20)8-10-4-2-3-5-13(10)18/h2-7,9H,8H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4355 kcal/mol

Physical Properties
Molecular Weight: 321.735 g/mol	logS: -4.82734	SlogP: 3.44687	Reactive groups: 0

Topological Properties
Globularity: 0.0563441	Sterimol/B1: 2.10117	Sterimol/B2: 3.41477	Sterimol/B3: 3.59404
Sterimol/B4: 9.49098	Sterimol/L: 15.4147

Surface and Volume Properties
Accessible surface: 547.686	Positive charged surface: 303.972	Negative charged surface: 243.714	Volume: 279.5
Hydrophobic surface: 489.08	Hydrophilic surface: 58.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.