MMsINC Database Search


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MMsINC code: MMs01394148

Type: Neutral
Formula: C₁₄H₁₁Cl₂FN₂O₂

SMILES:

Clc1cc(F)ccc1OC(C(=O)Nc1ncc(Cl)cc1)C

InChI:

InChI=1/C14H11Cl2FN2O2/c1-8(21-12-4-3-10(17)6-11(12)16)14(20)19-13-5-2-9(15)7-18-13/h2-8H,1H3,(H,18,19,20)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0866 kcal/mol

Physical Properties
Molecular Weight: 329.158 g/mol	logS: -4.57558	SlogP: 3.9335	Reactive groups: 0

Topological Properties
Globularity: 0.038181	Sterimol/B1: 2.32342	Sterimol/B2: 2.48552	Sterimol/B3: 4.30524
Sterimol/B4: 6.33143	Sterimol/L: 17.5716

Surface and Volume Properties
Accessible surface: 537.491	Positive charged surface: 244.839	Negative charged surface: 292.652	Volume: 272.5
Hydrophobic surface: 461.456	Hydrophilic surface: 76.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.