MMsINC Database Search


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MMsINC code: MMs03482436

Type: Neutral
Formula: C₁₁H₁₄Cl₃O₅P

SMILES:

Clc1cc(Cl)ccc1OCCOP(OCCCl)(OC)=O

InChI:

InChI=1/C11H14Cl3O5P/c1-16-20(15,18-5-4-12)19-7-6-17-11-3-2-9(13)8-10(11)14/h2-3,8H,4-7H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0172 kcal/mol

Physical Properties
Molecular Weight: 363.561 g/mol	logS: -3.94452	SlogP: 3.3285	Reactive groups: 1

Topological Properties
Globularity: 0.0730263	Sterimol/B1: 2.4154	Sterimol/B2: 3.61356	Sterimol/B3: 4.95792
Sterimol/B4: 7.03973	Sterimol/L: 16.557

Surface and Volume Properties
Accessible surface: 588.114	Positive charged surface: 294.485	Negative charged surface: 293.63	Volume: 289.625
Hydrophobic surface: 470.529	Hydrophilic surface: 117.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.