MMsINC Database Search


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MMsINC code: MMs00887483

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂O₄

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C18H20Cl2N2O4/c1-9(2)8-13(18(24)25-4)21-17(23)14-10(3)26-22-16(14)15-11(19)6-5-7-12(15)20/h5-7,9,13H,8H2,1-4H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6451 kcal/mol

Physical Properties
Molecular Weight: 399.274 g/mol	logS: -6.3221	SlogP: 4.27432	Reactive groups: 0

Topological Properties
Globularity: 0.17008	Sterimol/B1: 2.14838	Sterimol/B2: 3.59575	Sterimol/B3: 5.48466
Sterimol/B4: 10.6999	Sterimol/L: 14.0395

Surface and Volume Properties
Accessible surface: 614.885	Positive charged surface: 336.939	Negative charged surface: 277.946	Volume: 351.5
Hydrophobic surface: 516.896	Hydrophilic surface: 97.989

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