MMsINC Database Search


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MMsINC code: MMs02104214

Type: Neutral
Formula: C₁₇H₁₄ClFO₃

SMILES:

Clc1ccc(cc1)C(=O)CC(C(OC)=O)c1cc(F)ccc1

InChI:

InChI=1/C17H14ClFO3/c1-22-17(21)15(12-3-2-4-14(19)9-12)10-16(20)11-5-7-13(18)8-6-11/h2-9,15H,10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.041 kcal/mol

Physical Properties
Molecular Weight: 320.747 g/mol	logS: -4.71308	SlogP: 4.0087	Reactive groups: 0

Topological Properties
Globularity: 0.0994907	Sterimol/B1: 2.10606	Sterimol/B2: 3.23692	Sterimol/B3: 4.59513
Sterimol/B4: 7.9666	Sterimol/L: 15.7286

Surface and Volume Properties
Accessible surface: 551.316	Positive charged surface: 282.682	Negative charged surface: 268.634	Volume: 288.5
Hydrophobic surface: 506.179	Hydrophilic surface: 45.137

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.