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MMsINC code: MMs02862848

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1ccccc1CC(N)C(O)=O

InChI:

InChI=1/C13H18Cl2N2O2/c14-5-7-17(8-6-15)12-4-2-1-3-10(12)9-11(16)13(18)19/h1-4,11H,5-9,16H2,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.422 kcal/mol

Physical Properties
Molecular Weight: 305.205 g/mol	logS: -2.56508	SlogP: 1.92497	Reactive groups: 1

Topological Properties
Globularity: 0.385572	Sterimol/B1: 2.50831	Sterimol/B2: 4.83361	Sterimol/B3: 5.54947
Sterimol/B4: 8.69153	Sterimol/L: 11.3986

Surface and Volume Properties
Accessible surface: 505.684	Positive charged surface: 248.056	Negative charged surface: 257.627	Volume: 275.375
Hydrophobic surface: 223.879	Hydrophilic surface: 281.805

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.