MMsINC Database Search


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MMsINC code: MMs01408120

Type: Neutral
Formula: C₁₇H₁₄ClF₂NO₃

SMILES:

Clc1cccc(F)c1C(OCC(=O)NC(C)c1ccc(F)cc1)=O

InChI:

InChI=1/C17H14ClF2NO3/c1-10(11-5-7-12(19)8-6-11)21-15(22)9-24-17(23)16-13(18)3-2-4-14(16)20/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.928 kcal/mol

Physical Properties
Molecular Weight: 353.752 g/mol	logS: -5.35854	SlogP: 3.7479	Reactive groups: 0

Topological Properties
Globularity: 0.06124	Sterimol/B1: 1.98031	Sterimol/B2: 3.45074	Sterimol/B3: 4.19742
Sterimol/B4: 7.11667	Sterimol/L: 18.5348

Surface and Volume Properties
Accessible surface: 601.295	Positive charged surface: 277.328	Negative charged surface: 323.967	Volume: 301.375
Hydrophobic surface: 507.528	Hydrophilic surface: 93.767

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.