MMsINC Database Search


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MMsINC code: MMs01046746

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9897 kcal/mol

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

Topological Properties
Globularity: 0.0257156	Sterimol/B1: 2.94518	Sterimol/B2: 2.96313	Sterimol/B3: 5.80652
Sterimol/B4: 6.4303	Sterimol/L: 15.5481

Surface and Volume Properties
Accessible surface: 558.344	Positive charged surface: 300.683	Negative charged surface: 257.661	Volume: 296
Hydrophobic surface: 503.115	Hydrophilic surface: 55.229

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.