MMsINC Database Search


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MMsINC code: MMs03019429

Type: Neutral
Formula: C₁₁H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(cc(Cl)c1N)C(O)CNC(O)(C)C

InChI:

InChI=1/C11H16Cl2N2O2/c1-11(2,17)15-5-9(16)6-3-7(12)10(14)8(13)4-6/h3-4,9,15-17H,5,14H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0995 kcal/mol

Physical Properties
Molecular Weight: 279.167 g/mol	logS: -2.62014	SlogP: 2.0225	Reactive groups: 0

Topological Properties
Globularity: 0.106431	Sterimol/B1: 2.22949	Sterimol/B2: 3.5813	Sterimol/B3: 4.91275
Sterimol/B4: 5.7801	Sterimol/L: 13.8749

Surface and Volume Properties
Accessible surface: 478.544	Positive charged surface: 239.928	Negative charged surface: 238.616	Volume: 246.25
Hydrophobic surface: 302.221	Hydrophilic surface: 176.323

Pharmacophoric Properties
Hydrogen bond donors: 4	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.