MMsINC Database Search


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MMsINC code: MMs00622849

Type: Neutral
Formula: C₁₅H₁₂ClFO₃

SMILES:

Clc1ccc(OC(=O)C(Oc2ccccc2F)C)cc1

InChI:

InChI=1/C15H12ClFO3/c1-10(19-14-5-3-2-4-13(14)17)15(18)20-12-8-6-11(16)7-9-12/h2-10H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8051 kcal/mol

Physical Properties
Molecular Weight: 294.709 g/mol	logS: -4.93224	SlogP: 3.852	Reactive groups: 0

Topological Properties
Globularity: 0.0784917	Sterimol/B1: 2.03813	Sterimol/B2: 3.68175	Sterimol/B3: 3.68695
Sterimol/B4: 5.40142	Sterimol/L: 17.2963

Surface and Volume Properties
Accessible surface: 518.096	Positive charged surface: 238.561	Negative charged surface: 279.535	Volume: 257.875
Hydrophobic surface: 462.694	Hydrophilic surface: 55.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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.