MMsINC Database Search


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MMsINC code: MMs00135987

Type: Neutral
Formula: C₁₄H₁₆ClF₂NO

SMILES:

Clc1ccc(C(=O)N2CCCCC2CC)c(F)c1F

InChI:

InChI=1/C14H16ClF2NO/c1-2-9-5-3-4-8-18(9)14(19)10-6-7-11(15)13(17)12(10)16/h6-7,9H,2-5,8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1801 kcal/mol

Physical Properties
Molecular Weight: 287.737 g/mol	logS: -4.0324	SlogP: 4.0229	Reactive groups: 0

Topological Properties
Globularity: 0.103559	Sterimol/B1: 2.55607	Sterimol/B2: 2.70074	Sterimol/B3: 3.60091
Sterimol/B4: 6.70864	Sterimol/L: 14.0494

Surface and Volume Properties
Accessible surface: 472.142	Positive charged surface: 265.182	Negative charged surface: 206.96	Volume: 251.75
Hydrophobic surface: 433.002	Hydrophilic surface: 39.14

Pharmacophoric Properties
Hydrogen bond donors: 0	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.