MMsINC Database Search


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MMsINC code: MMs00592695

Type: Neutral
Formula: C₁₇H₁₆ClFN₂O

SMILES:

Clc1cc(NC(=O)N2c3c(cc(F)cc3)CCC2C)ccc1

InChI:

InChI=1/C17H16ClFN2O/c1-11-5-6-12-9-14(19)7-8-16(12)21(11)17(22)20-15-4-2-3-13(18)10-15/h2-4,7-11H,5-6H2,1H3,(H,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.327 kcal/mol

Physical Properties
Molecular Weight: 318.779 g/mol	logS: -4.88818	SlogP: 4.85227	Reactive groups: 0

Topological Properties
Globularity: 0.0293261	Sterimol/B1: 2.35228	Sterimol/B2: 2.7921	Sterimol/B3: 3.19946
Sterimol/B4: 8.87189	Sterimol/L: 13.9467

Surface and Volume Properties
Accessible surface: 517.976	Positive charged surface: 263.941	Negative charged surface: 254.034	Volume: 285.125
Hydrophobic surface: 477.388	Hydrophilic surface: 40.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.