MMsINC Database Search


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MMsINC code: MMs00843440

Type: Neutral
Formula: C₁₅H₁₈ClFN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)N(CC)CC)ccc1F

InChI:

InChI=1/C15H18ClFN2O2/c1-3-18(4-2)15(21)10-7-14(20)19(9-10)11-5-6-13(17)12(16)8-11/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9454 kcal/mol

Physical Properties
Molecular Weight: 312.772 g/mol	logS: -3.01849	SlogP: 2.7004	Reactive groups: 0

Topological Properties
Globularity: 0.135061	Sterimol/B1: 2.36678	Sterimol/B2: 4.00536	Sterimol/B3: 4.27514
Sterimol/B4: 6.59403	Sterimol/L: 14.3537

Surface and Volume Properties
Accessible surface: 526.912	Positive charged surface: 291.896	Negative charged surface: 235.016	Volume: 284.875
Hydrophobic surface: 430.278	Hydrophilic surface: 96.634

Pharmacophoric Properties
Hydrogen bond donors: 0	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.