MMsINC Database Search


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MMsINC code: MMs02262864

Type: Neutral
Formula: C₉H₁₁ClFNO

SMILES:

Clc1cc(ccc1)C(F)C(O)CN

InChI:

InChI=1/C9H11ClFNO/c10-7-3-1-2-6(4-7)9(11)8(13)5-12/h1-4,8-9,13H,5,12H2/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.504 kcal/mol

Physical Properties
Molecular Weight: 203.644 g/mol	logS: -1.90524	SlogP: 1.7657	Reactive groups: 0

Topological Properties
Globularity: 0.0897813	Sterimol/B1: 2.70928	Sterimol/B2: 2.99397	Sterimol/B3: 3.8115
Sterimol/B4: 6.02918	Sterimol/L: 12.129

Surface and Volume Properties
Accessible surface: 390.811	Positive charged surface: 204.649	Negative charged surface: 186.162	Volume: 181.625
Hydrophobic surface: 260.285	Hydrophilic surface: 130.526

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02262865
NCID-ZINC01612509