MMsINC Database Search


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MMsINC code: MMs02055114

Type: Neutral
Formula: C₁₉H₁₈ClFN₂O₃

SMILES:

Clc1cccc(F)c1C(=O)NC1CC(=O)N(C1)c1ccc(OCC)cc1

InChI:

InChI=1/C19H18ClFN2O3/c1-2-26-14-8-6-13(7-9-14)23-11-12(10-17(23)24)22-19(25)18-15(20)4-3-5-16(18)21/h3-9,12H,2,10-11H2,1H3,(H,22,25)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4155 kcal/mol

Physical Properties
Molecular Weight: 376.815 g/mol	logS: -4.85907	SlogP: 3.4131	Reactive groups: 0

Topological Properties
Globularity: 0.0870148	Sterimol/B1: 3.33846	Sterimol/B2: 3.93619	Sterimol/B3: 4.83162
Sterimol/B4: 6.92036	Sterimol/L: 17.8471

Surface and Volume Properties
Accessible surface: 627.703	Positive charged surface: 339.549	Negative charged surface: 288.154	Volume: 335.75
Hydrophobic surface: 526.206	Hydrophilic surface: 101.497

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.