MMsINC Database Search


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MMsINC code: MMs02543513

Type: Neutral
Formula: C₈H₆ClFO₂

SMILES:

Clc1cc(F)c(cc1)CC(O)=O

InChI:

InChI=1/C8H6ClFO2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2064 kcal/mol

Physical Properties
Molecular Weight: 188.585 g/mol	logS: -2.44502	SlogP: 2.10617	Reactive groups: 0

Topological Properties
Globularity: 0.101243	Sterimol/B1: 2.56085	Sterimol/B2: 3.10157	Sterimol/B3: 3.18168
Sterimol/B4: 4.89212	Sterimol/L: 11.8439

Surface and Volume Properties
Accessible surface: 348.704	Positive charged surface: 155.036	Negative charged surface: 193.668	Volume: 151.625
Hydrophobic surface: 254.819	Hydrophilic surface: 93.885

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02543514
OAKWOOD-ZINC02384164