MMsINC Database Search


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MMsINC code: MMs01046981

Type: Neutral
Formula: C₁₇H₁₆ClFN₂O₂

SMILES:

Clc1cc(NC(=O)N2CC(Oc3c2cccc3)CC)ccc1F

InChI:

InChI=1/C17H16ClFN2O2/c1-2-12-10-21(15-5-3-4-6-16(15)23-12)17(22)20-11-7-8-14(19)13(18)9-11/h3-9,12H,2,10H2,1H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0406 kcal/mol

Physical Properties
Molecular Weight: 334.778 g/mol	logS: -4.90353	SlogP: 4.6886	Reactive groups: 0

Topological Properties
Globularity: 0.0278279	Sterimol/B1: 2.39486	Sterimol/B2: 2.53654	Sterimol/B3: 3.68287
Sterimol/B4: 8.87411	Sterimol/L: 15.1489

Surface and Volume Properties
Accessible surface: 555.632	Positive charged surface: 297.932	Negative charged surface: 257.701	Volume: 295.875
Hydrophobic surface: 501.235	Hydrophilic surface: 54.397

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.