MMsINC Database Search


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MMsINC code: MMs01046745

Type: Neutral
Formula: C₁₇H₁₆ClFN₂O₂

SMILES:

Clc1cc2N(CC(Oc2cc1)C)C(=O)Nc1cc(F)c(cc1)C

InChI:

InChI=1/C17H16ClFN2O2/c1-10-3-5-13(8-14(10)19)20-17(22)21-9-11(2)23-16-6-4-12(18)7-15(16)21/h3-8,11H,9H2,1-2H3,(H,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2413 kcal/mol

Physical Properties
Molecular Weight: 334.778 g/mol	logS: -4.86223	SlogP: 4.60692	Reactive groups: 0

Topological Properties
Globularity: 0.0200052	Sterimol/B1: 2.60802	Sterimol/B2: 3.36239	Sterimol/B3: 5.83294
Sterimol/B4: 6.46765	Sterimol/L: 15.5632

Surface and Volume Properties
Accessible surface: 564.829	Positive charged surface: 301.857	Negative charged surface: 262.972	Volume: 297.5
Hydrophobic surface: 504.547	Hydrophilic surface: 60.282

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.