MMsINC Database Search


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MMsINC code: MMs02355030

Type: Neutral
Formula: C₈H₆ClFO₃

SMILES:

Clc1cccc(OCC(O)=O)c1F

InChI:

InChI=1/C8H6ClFO3/c9-5-2-1-3-6(8(5)10)13-4-7(11)12/h1-3H,4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8875 kcal/mol

Physical Properties
Molecular Weight: 204.584 g/mol	logS: -2.46037	SlogP: 1.9425	Reactive groups: 0

Topological Properties
Globularity: 0.0111818	Sterimol/B1: 2.37461	Sterimol/B2: 2.37549	Sterimol/B3: 2.53823
Sterimol/B4: 5.51692	Sterimol/L: 12.5867

Surface and Volume Properties
Accessible surface: 369.2	Positive charged surface: 163.109	Negative charged surface: 206.091	Volume: 162.375
Hydrophobic surface: 259.135	Hydrophilic surface: 110.065

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02355031
NCID-ZINC01732266