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PUBCHEM-ZINC02022688

MMsINC code: MMs02857076

Type: Ionized
Formula: C₁₆H₁₈Cl₂N₂O₅-2

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)/p-2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4952 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.235 g/mol	logS: -3.58525	SlogP: -0.651	Reactive groups: 1

Topological Properties
Globularity: 0.0857619	Sterimol/B1: 2.79206	Sterimol/B2: 3.46162	Sterimol/B3: 5.8539
Sterimol/B4: 7.36626	Sterimol/L: 16.1673

Surface and Volume Properties
Accessible surface: 630.472	Positive charged surface: 279.788	Negative charged surface: 350.684	Volume: 337.125
Hydrophobic surface: 267.351	Hydrophilic surface: 363.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs02857075
PUBCHEM-ZINC02022688