MMsINC Database Search


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MMsINC code: MMs02306240

Type: Neutral
Formula: C₉H₇Cl₅O₃

SMILES:

Clc1c(OCC(O)CO)c(Cl)c(Cl)c(Cl)c1Cl

InChI:

InChI=1/C9H7Cl5O3/c10-4-5(11)7(13)9(8(14)6(4)12)17-2-3(16)1-15/h3,15-16H,1-2H2/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3332 kcal/mol

Physical Properties
Molecular Weight: 340.417 g/mol	logS: -4.70163	SlogP: 3.6856	Reactive groups: 0

Topological Properties
Globularity: 0.0488213	Sterimol/B1: 2.26377	Sterimol/B2: 3.4915	Sterimol/B3: 4.51237
Sterimol/B4: 5.0008	Sterimol/L: 14.4155

Surface and Volume Properties
Accessible surface: 474.921	Positive charged surface: 168.623	Negative charged surface: 306.297	Volume: 240.875
Hydrophobic surface: 378.728	Hydrophilic surface: 96.193

Pharmacophoric Properties
Hydrogen bond donors: 2	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.