MMsINC Database Search


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MMsINC code: MMs00365863

Type: Ionized
Formula: C₁₆H₁₇Cl₂N₂O₄+

SMILES:

Clc1cc(Cl)cc2C=C(C(=O)NCC[NH+]3CCOCC3)C(Oc12)=O

InChI:

InChI=1/C16H16Cl2N2O4/c17-11-7-10-8-12(16(22)24-14(10)13(18)9-11)15(21)19-1-2-20-3-5-23-6-4-20/h7-9H,1-6H2,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0844 kcal/mol

Physical Properties
Molecular Weight: 372.228 g/mol	logS: -4.58672	SlogP: 0.3271	Reactive groups: 0

Topological Properties
Globularity: 0.0190929	Sterimol/B1: 2.55228	Sterimol/B2: 2.81011	Sterimol/B3: 3.52665
Sterimol/B4: 6.46711	Sterimol/L: 19.063

Surface and Volume Properties
Accessible surface: 598.194	Positive charged surface: 347.742	Negative charged surface: 250.452	Volume: 317.25
Hydrophobic surface: 470.341	Hydrophilic surface: 127.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00365862
ASINEX-ZINC04724137