MMsINC Database Search


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MMsINC code: MMs01277903

Type: Neutral
Formula: C₁₀H₁₁ClN₂O₂

SMILES:

ClCC(=O)Nc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C10H11ClN2O2/c1-7(14)12-8-3-2-4-9(5-8)13-10(15)6-11/h2-5H,6H2,1H3,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.451 kcal/mol

Physical Properties
Molecular Weight: 226.663 g/mol	logS: -2.5617	SlogP: 1.8223	Reactive groups: 1

Topological Properties
Globularity: 0.0219981	Sterimol/B1: 2.48939	Sterimol/B2: 2.51386	Sterimol/B3: 2.84428
Sterimol/B4: 5.60936	Sterimol/L: 15.3517

Surface and Volume Properties
Accessible surface: 437.799	Positive charged surface: 238.697	Negative charged surface: 199.102	Volume: 203.375
Hydrophobic surface: 270.282	Hydrophilic surface: 167.517

Pharmacophoric Properties
Hydrogen bond donors: 2	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.