MMsINC Database Search


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MMsINC code: MMs02709497

Type: Neutral
Formula: C₁₆H₁₄ClFN₂O₂

SMILES:

Clc1cc(C)c(OCC(=O)N\N=C\c2ccc(F)cc2)cc1

InChI:

InChI=1/C16H14ClFN2O2/c1-11-8-13(17)4-7-15(11)22-10-16(21)20-19-9-12-2-5-14(18)6-3-12/h2-9H,10H2,1H3,(H,20,21)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8692 kcal/mol

Physical Properties
Molecular Weight: 320.751 g/mol	logS: -4.80471	SlogP: 3.31662	Reactive groups: 0

Topological Properties
Globularity: 0.00362914	Sterimol/B1: 2.03911	Sterimol/B2: 2.37809	Sterimol/B3: 2.51219
Sterimol/B4: 6.70176	Sterimol/L: 20.0351

Surface and Volume Properties
Accessible surface: 577.874	Positive charged surface: 295.581	Negative charged surface: 282.293	Volume: 289
Hydrophobic surface: 491.445	Hydrophilic surface: 86.429

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.