MMsINC Database Search


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MMsINC code: MMs02271720

Type: Neutral
Formula: C₉H₉Cl₃O₃

SMILES:

Clc1c(OCC(O)CO)c(Cl)ccc1Cl

InChI:

InChI=1/C9H9Cl3O3/c10-6-1-2-7(11)9(8(6)12)15-4-5(14)3-13/h1-2,5,13-14H,3-4H2/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4007 kcal/mol

Physical Properties
Molecular Weight: 271.527 g/mol	logS: -3.23305	SlogP: 2.3788	Reactive groups: 0

Topological Properties
Globularity: 0.0494393	Sterimol/B1: 2.68602	Sterimol/B2: 2.98451	Sterimol/B3: 3.49094
Sterimol/B4: 5.99674	Sterimol/L: 13.2346

Surface and Volume Properties
Accessible surface: 435.217	Positive charged surface: 192.668	Negative charged surface: 242.549	Volume: 210.75
Hydrophobic surface: 338.482	Hydrophilic surface: 96.735

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.