MMsINC Database Search


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MMsINC code: MMs02311864

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1cc(ccc1)C(N)CC(O)=O

InChI:

InChI=1/C13H18Cl2N2O2/c14-4-6-17(7-5-15)11-3-1-2-10(8-11)12(16)9-13(18)19/h1-3,8,12H,4-7,9,16H2,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8802 kcal/mol

Physical Properties
Molecular Weight: 305.205 g/mol	logS: -2.38553	SlogP: 2.5406	Reactive groups: 1

Topological Properties
Globularity: 0.0788751	Sterimol/B1: 2.097	Sterimol/B2: 2.48524	Sterimol/B3: 4.0688
Sterimol/B4: 8.92718	Sterimol/L: 15.5234

Surface and Volume Properties
Accessible surface: 530.805	Positive charged surface: 273.277	Negative charged surface: 257.529	Volume: 278.75
Hydrophobic surface: 238.712	Hydrophilic surface: 292.093

Pharmacophoric Properties
Hydrogen bond donors: 3	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.