MMsINC Database Search


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MMsINC code: MMs00025382

Type: Neutral
Formula: C₉H₆ClFO₂

SMILES:

Clc1cc(F)c(cc1)\C=C/C(O)=O

InChI:

InChI=1/C9H6ClFO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6203 kcal/mol

Physical Properties
Molecular Weight: 200.596 g/mol	logS: -2.88937	SlogP: 2.5769	Reactive groups: 0

Topological Properties
Globularity: 0.0960117	Sterimol/B1: 2.27876	Sterimol/B2: 2.50862	Sterimol/B3: 3.22548
Sterimol/B4: 5.40491	Sterimol/L: 11.3122

Surface and Volume Properties
Accessible surface: 358.43	Positive charged surface: 153.98	Negative charged surface: 204.45	Volume: 162.75
Hydrophobic surface: 277.868	Hydrophilic surface: 80.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.