MMsINC Database Search


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MMsINC code: MMs01587092

Type: Neutral
Formula: C₁₇H₁₄ClFO₄

SMILES:

Clc1cccc(F)c1C(OC(C(=O)c1ccc(OC)cc1)C)=O

InChI:

InChI=1/C17H14ClFO4/c1-10(16(20)11-6-8-12(22-2)9-7-11)23-17(21)15-13(18)4-3-5-14(15)19/h3-10H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5457 kcal/mol

Physical Properties
Molecular Weight: 336.746 g/mol	logS: -5.27272	SlogP: 3.9159	Reactive groups: 0

Topological Properties
Globularity: 0.0629563	Sterimol/B1: 2.16116	Sterimol/B2: 2.91757	Sterimol/B3: 4.46702
Sterimol/B4: 6.38134	Sterimol/L: 18.197

Surface and Volume Properties
Accessible surface: 566.307	Positive charged surface: 287.302	Negative charged surface: 279.004	Volume: 294.25
Hydrophobic surface: 479.268	Hydrophilic surface: 87.039

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.