MMsINC Database Search


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MMsINC code: MMs02574865

Type: Neutral
Formula: C₁₆H₁₄ClFO₃

SMILES:

Clc1ccc(OC(C(OCc2ccc(F)cc2)=O)C)cc1

InChI:

InChI=1/C16H14ClFO3/c1-11(21-15-8-4-13(17)5-9-15)16(19)20-10-12-2-6-14(18)7-3-12/h2-9,11H,10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4253 kcal/mol

Physical Properties
Molecular Weight: 308.736 g/mol	logS: -4.96781	SlogP: 4.2562	Reactive groups: 0

Topological Properties
Globularity: 0.072687	Sterimol/B1: 1.969	Sterimol/B2: 3.42866	Sterimol/B3: 4.47943
Sterimol/B4: 5.49462	Sterimol/L: 18.0289

Surface and Volume Properties
Accessible surface: 550.063	Positive charged surface: 265.114	Negative charged surface: 284.949	Volume: 275.75
Hydrophobic surface: 485.594	Hydrophilic surface: 64.469

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.