MMsINC Database Search


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MMsINC code: MMs02822313

Type: Neutral
Formula: C₁₁H₁₇ClO₇P₂

SMILES:

Clc1ccc(cc1)C(P(OC)(OC)=O)OP(OC)(OC)=O

InChI:

InChI=1/C11H17ClO7P2/c1-15-20(13,16-2)11(19-21(14,17-3)18-4)9-5-7-10(12)8-6-9/h5-8,11H,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.03 kcal/mol

Physical Properties
Molecular Weight: 358.651 g/mol	logS: -2.2697	SlogP: 2.1971	Reactive groups: 0

Topological Properties
Globularity: 0.121256	Sterimol/B1: 2.07481	Sterimol/B2: 3.67613	Sterimol/B3: 3.86266
Sterimol/B4: 8.68775	Sterimol/L: 14.2231

Surface and Volume Properties
Accessible surface: 543.62	Positive charged surface: 347.313	Negative charged surface: 196.307	Volume: 289.5
Hydrophobic surface: 467.293	Hydrophilic surface: 76.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.