MMsINC Database Search


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MMsINC code: MMs01447182

Type: Neutral
Formula: C₁₉H₁₆ClF₂NO₃

SMILES:

Clc1cc(F)c(F)cc1C(OCC(=O)NC1CCCc2c1cccc2)=O

InChI:

InChI=1/C19H16ClF2NO3/c20-14-9-16(22)15(21)8-13(14)19(25)26-10-18(24)23-17-7-3-5-11-4-1-2-6-12(11)17/h1-2,4,6,8-9,17H,3,5,7,10H2,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9484 kcal/mol

Physical Properties
Molecular Weight: 379.79 g/mol	logS: -5.93219	SlogP: 4.06427	Reactive groups: 0

Topological Properties
Globularity: 0.0551704	Sterimol/B1: 2.46173	Sterimol/B2: 3.47537	Sterimol/B3: 4.82231
Sterimol/B4: 7.31201	Sterimol/L: 17.4309

Surface and Volume Properties
Accessible surface: 606.114	Positive charged surface: 315.382	Negative charged surface: 290.731	Volume: 322.875
Hydrophobic surface: 539.69	Hydrophilic surface: 66.424

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.