MMsINC Database Search


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MMsINC code: MMs00809592

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₄

SMILES:

Clc1cc(Cl)ccc1OCCCC(O\N=C(\N)/c1ccc(OC)cc1)=O

InChI:

InChI=1/C18H18Cl2N2O4/c1-24-14-7-4-12(5-8-14)18(21)22-26-17(23)3-2-10-25-16-9-6-13(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.562 kcal/mol

Physical Properties
Molecular Weight: 397.258 g/mol	logS: -5.6077	SlogP: 4.0247	Reactive groups: 0

Topological Properties
Globularity: 0.00417872	Sterimol/B1: 2.37535	Sterimol/B2: 2.37775	Sterimol/B3: 3.24446
Sterimol/B4: 6.92903	Sterimol/L: 23.492

Surface and Volume Properties
Accessible surface: 684.355	Positive charged surface: 376.163	Negative charged surface: 308.192	Volume: 345.875
Hydrophobic surface: 567.162	Hydrophilic surface: 117.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.