MMsINC Database Search


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MMsINC code: MMs01359644

Type: Neutral
Formula: C₁₇H₂₀Cl₂N₂O₄

SMILES:

Clc1cc(Cl)ccc1CC(OCC(=O)NCCCN1CCCC1=O)=O

InChI:

InChI=1/C17H20Cl2N2O4/c18-13-5-4-12(14(19)10-13)9-17(24)25-11-15(22)20-6-2-8-21-7-1-3-16(21)23/h4-5,10H,1-3,6-9,11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7554 kcal/mol

Physical Properties
Molecular Weight: 387.263 g/mol	logS: -3.97011	SlogP: 2.20777	Reactive groups: 1

Topological Properties
Globularity: 0.0346284	Sterimol/B1: 2.45387	Sterimol/B2: 3.91067	Sterimol/B3: 4.01416
Sterimol/B4: 5.85516	Sterimol/L: 22.0247

Surface and Volume Properties
Accessible surface: 671.691	Positive charged surface: 392.327	Negative charged surface: 279.364	Volume: 341.625
Hydrophobic surface: 545.704	Hydrophilic surface: 125.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.