MMsINC Database Search


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MMsINC code: MMs00619707

Type: Neutral
Formula: C₁₄H₉Cl₂FO₂

SMILES:

Clc1cc(cc(Cl)c1OCc1cc(F)ccc1)C=O

InChI:

InChI=1/C14H9Cl2FO2/c15-12-5-10(7-18)6-13(16)14(12)19-8-9-2-1-3-11(17)4-9/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4097 kcal/mol

Physical Properties
Molecular Weight: 299.128 g/mol	logS: -4.97283	SlogP: 4.7904	Reactive groups: 1

Topological Properties
Globularity: 0.0154331	Sterimol/B1: 2.33242	Sterimol/B2: 2.89956	Sterimol/B3: 3.54073
Sterimol/B4: 5.96207	Sterimol/L: 15.3853

Surface and Volume Properties
Accessible surface: 479.593	Positive charged surface: 198.897	Negative charged surface: 280.696	Volume: 249.625
Hydrophobic surface: 405.385	Hydrophilic surface: 74.208

Pharmacophoric Properties
Hydrogen bond donors: 0	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.