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MMsINC code: MMs02857075

Type: Neutral
Formula: C₁₆H₂₀Cl₂N₂O₅

SMILES:

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

InChI:

InChI=1/C16H20Cl2N2O5/c17-7-9-20(10-8-18)12-3-1-11(2-4-12)15(23)19-13(16(24)25)5-6-14(21)22/h1-4,13H,5-10H2,(H,19,23)(H,21,22)(H,24,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7997 kcal/mol

Physical Properties
Molecular Weight: 391.251 g/mol	logS: -3.06435	SlogP: 2.0184	Reactive groups: 1

Topological Properties
Globularity: 0.0553541	Sterimol/B1: 2.15541	Sterimol/B2: 3.22363	Sterimol/B3: 4.50501
Sterimol/B4: 7.72689	Sterimol/L: 16.7834

Surface and Volume Properties
Accessible surface: 642.786	Positive charged surface: 327.166	Negative charged surface: 315.62	Volume: 337.25
Hydrophobic surface: 273.084	Hydrophilic surface: 369.702

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02857076
PUBCHEM-ZINC02022688