MMsINC Database Search


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MMsINC code: MMs00081537

Type: Neutral
Formula: C₁₄H₉ClFNO₂

SMILES:

Clc1cc(F)ccc1CN1c2c(OC1=O)cccc2

InChI:

InChI=1/C14H9ClFNO2/c15-11-7-10(16)6-5-9(11)8-17-12-3-1-2-4-13(12)19-14(17)18/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6619 kcal/mol

Physical Properties
Molecular Weight: 277.682 g/mol	logS: -4.85354	SlogP: 4.2645	Reactive groups: 0

Topological Properties
Globularity: 0.13649	Sterimol/B1: 2.73783	Sterimol/B2: 3.32808	Sterimol/B3: 3.59711
Sterimol/B4: 6.72379	Sterimol/L: 12.2928

Surface and Volume Properties
Accessible surface: 436.977	Positive charged surface: 205.135	Negative charged surface: 231.842	Volume: 234.5
Hydrophobic surface: 375.094	Hydrophilic surface: 61.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.