MMsINC Database Search


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MMsINC code: MMs00488634

Type: Neutral
Formula: C₁₀H₁₀Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCC(=O)N

InChI:

InChI=1/C10H10Cl2N2O3/c11-6-1-2-8(7(12)3-6)17-5-10(16)14-4-9(13)15/h1-3H,4-5H2,(H2,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1391 kcal/mol

Physical Properties
Molecular Weight: 277.107 g/mol	logS: -3.35497	SlogP: 0.9737	Reactive groups: 0

Topological Properties
Globularity: 0.00758049	Sterimol/B1: 2.37447	Sterimol/B2: 2.3765	Sterimol/B3: 2.54598
Sterimol/B4: 6.4725	Sterimol/L: 16.7815

Surface and Volume Properties
Accessible surface: 476.707	Positive charged surface: 229.506	Negative charged surface: 247.201	Volume: 225.75
Hydrophobic surface: 310.932	Hydrophilic surface: 165.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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.