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MMsINC code: MMs02842491

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₃

SMILES:

ClCCN(CCCl)c1ccc(cc1)C(O)C(O)=O

InChI:

InChI=1/C12H15Cl2NO3/c13-5-7-15(8-6-14)10-3-1-9(2-4-10)11(16)12(17)18/h1-4,11,16H,5-8H2,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7841 kcal/mol

Physical Properties
Molecular Weight: 292.162 g/mol	logS: -2.60971	SlogP: 2.1841	Reactive groups: 1

Topological Properties
Globularity: 0.0942359	Sterimol/B1: 2.097	Sterimol/B2: 4.02611	Sterimol/B3: 4.71915
Sterimol/B4: 6.5104	Sterimol/L: 12.7424

Surface and Volume Properties
Accessible surface: 498.25	Positive charged surface: 240.961	Negative charged surface: 257.289	Volume: 254.125
Hydrophobic surface: 212.887	Hydrophilic surface: 285.363

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02842492
PUBCHEM-ZINC02000161