MMsINC Database Search


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MMsINC code: MMs01328008

Type: Neutral
Formula: C₁₆H₁₄ClFO₄

SMILES:

Clc1ccc(OCC(OCCOc2ccccc2F)=O)cc1

InChI:

InChI=1/C16H14ClFO4/c17-12-5-7-13(8-6-12)22-11-16(19)21-10-9-20-15-4-2-1-3-14(15)18/h1-8H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5235 kcal/mol

Physical Properties
Molecular Weight: 324.735 g/mol	logS: -4.71742	SlogP: 3.4801	Reactive groups: 1

Topological Properties
Globularity: 0.0291812	Sterimol/B1: 2.25709	Sterimol/B2: 3.96989	Sterimol/B3: 4.42989
Sterimol/B4: 4.80972	Sterimol/L: 19.2487

Surface and Volume Properties
Accessible surface: 584.959	Positive charged surface: 302.667	Negative charged surface: 282.291	Volume: 285.375
Hydrophobic surface: 530.75	Hydrophilic surface: 54.209

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