MMsINC Database Search


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MMsINC code: MMs01976075

Type: Neutral
Formula: C₁₁H₁₄Cl₂N₂O

SMILES:

Clc1cc(NC(=O)NC(CC)C)ccc1Cl

InChI:

InChI=1/C11H14Cl2N2O/c1-3-7(2)14-11(16)15-8-4-5-9(12)10(13)6-8/h4-7H,3H2,1-2H3,(H2,14,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8589 kcal/mol

Physical Properties
Molecular Weight: 261.152 g/mol	logS: -3.75296	SlogP: 3.9134	Reactive groups: 0

Topological Properties
Globularity: 0.110299	Sterimol/B1: 2.15954	Sterimol/B2: 3.3237	Sterimol/B3: 4.82734
Sterimol/B4: 5.03125	Sterimol/L: 14.5811

Surface and Volume Properties
Accessible surface: 479.126	Positive charged surface: 246.939	Negative charged surface: 232.187	Volume: 231.875
Hydrophobic surface: 386.118	Hydrophilic surface: 93.008

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