MMsINC Database Search


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MMsINC code: MMs00478311

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cc2c1NC(=O)C(CC)=C2OC(=O)N(CC)CC

InChI:

InChI=1/C16H18Cl2N2O3/c1-4-10-14(23-16(22)20(5-2)6-3)11-7-9(17)8-12(18)13(11)19-15(10)21/h7-8H,4-6H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9547 kcal/mol

Physical Properties
Molecular Weight: 357.237 g/mol	logS: -4.98778	SlogP: 4.545	Reactive groups: 0

Topological Properties
Globularity: 0.0928489	Sterimol/B1: 2.39041	Sterimol/B2: 2.68303	Sterimol/B3: 4.23023
Sterimol/B4: 10.3207	Sterimol/L: 13.5055

Surface and Volume Properties
Accessible surface: 556.48	Positive charged surface: 285.274	Negative charged surface: 271.205	Volume: 314
Hydrophobic surface: 421.49	Hydrophilic surface: 134.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.