MMsINC Database Search


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MMsINC code: MMs01234007

Type: Neutral
Formula: C₁₂H₈ClFO₃

SMILES:

Clc1cccc(F)c1COC(=O)c1occc1

InChI:

InChI=1/C12H8ClFO3/c13-9-3-1-4-10(14)8(9)7-17-12(15)11-5-2-6-16-11/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.413 kcal/mol

Physical Properties
Molecular Weight: 254.644 g/mol	logS: -4.31535	SlogP: 3.6955	Reactive groups: 0

Topological Properties
Globularity: 0.0999906	Sterimol/B1: 3.32123	Sterimol/B2: 3.94832	Sterimol/B3: 4.64579
Sterimol/B4: 4.80635	Sterimol/L: 14.2571

Surface and Volume Properties
Accessible surface: 450.325	Positive charged surface: 189.111	Negative charged surface: 261.215	Volume: 212.25
Hydrophobic surface: 393.567	Hydrophilic surface: 56.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.