MMsINC Database Search


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MMsINC code: MMs00281157

Type: Ionized
Formula: C₁₇H₁₉Cl₂N₂O₄+

SMILES:

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

InChI:

InChI=1/C17H18Cl2N2O4/c18-12-8-11-9-13(17(23)25-15(11)14(19)10-12)16(22)20-2-1-3-21-4-6-24-7-5-21/h8-10H,1-7H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5135 kcal/mol

Physical Properties
Molecular Weight: 386.255 g/mol	logS: -4.78849	SlogP: 0.7172	Reactive groups: 0

Topological Properties
Globularity: 0.0432197	Sterimol/B1: 2.92259	Sterimol/B2: 3.24907	Sterimol/B3: 4.86953
Sterimol/B4: 5.65545	Sterimol/L: 19.4543

Surface and Volume Properties
Accessible surface: 628.584	Positive charged surface: 378.378	Negative charged surface: 250.206	Volume: 334.875
Hydrophobic surface: 500.099	Hydrophilic surface: 128.485

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:

MMs00281156
ASINEX-ZINC02918313