MMsINC Database Search


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MMsINC code: MMs00367046

Type: Neutral
Formula: C₁₅H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)C(COC)C)ccc1Cl

InChI:

InChI=1/C15H18Cl2N2O3/c1-9(8-22-2)19-7-10(5-14(19)20)15(21)18-11-3-4-12(16)13(17)6-11/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,21)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1699 kcal/mol

Physical Properties
Molecular Weight: 345.226 g/mol	logS: -3.37922	SlogP: 2.8153	Reactive groups: 0

Topological Properties
Globularity: 0.0789644	Sterimol/B1: 3.39504	Sterimol/B2: 3.47466	Sterimol/B3: 4.38247
Sterimol/B4: 6.31053	Sterimol/L: 16.8466

Surface and Volume Properties
Accessible surface: 569.932	Positive charged surface: 343.134	Negative charged surface: 226.799	Volume: 302.375
Hydrophobic surface: 498.525	Hydrophilic surface: 71.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.