MMsINC Database Search


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MMsINC code: MMs00843028

Type: Neutral
Formula: C₁₄H₁₄ClFN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NC2CC2)ccc1F

InChI:

InChI=1/C14H14ClFN2O2/c15-11-6-10(3-4-12(11)16)18-7-8(5-13(18)19)14(20)17-9-1-2-9/h3-4,6,8-9H,1-2,5,7H2,(H,17,20)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9808 kcal/mol

Physical Properties
Molecular Weight: 296.729 g/mol	logS: -3.02244	SlogP: 2.1106	Reactive groups: 0

Topological Properties
Globularity: 0.0290981	Sterimol/B1: 3.12202	Sterimol/B2: 3.19721	Sterimol/B3: 3.3032
Sterimol/B4: 6.29267	Sterimol/L: 16.3929

Surface and Volume Properties
Accessible surface: 510.44	Positive charged surface: 270.867	Negative charged surface: 239.572	Volume: 258.75
Hydrophobic surface: 391.337	Hydrophilic surface: 119.103

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.