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MMsINC code: MMs00053381

Type: Neutral
Formula: C₁₃H₁₇Cl₂O₄P

SMILES:

Clc1ccc(cc1)/C(/Cl)=C/C(P(OCC)(OCC)=O)O

InChI:

InChI=1/C13H17Cl2O4P/c1-3-18-20(17,19-4-2)13(16)9-12(15)10-5-7-11(14)8-6-10/h5-9,13,16H,3-4H2,1-2H3/b12-9-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3477 kcal/mol

Physical Properties
Molecular Weight: 339.155 g/mol	logS: -3.78283	SlogP: 3.434	Reactive groups: 0

Topological Properties
Globularity: 0.0923318	Sterimol/B1: 3.74451	Sterimol/B2: 4.22869	Sterimol/B3: 4.28795
Sterimol/B4: 6.73413	Sterimol/L: 17.3114

Surface and Volume Properties
Accessible surface: 578.134	Positive charged surface: 293.813	Negative charged surface: 284.321	Volume: 292.75
Hydrophobic surface: 451.51	Hydrophilic surface: 126.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.