MMsINC Database Search


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MMsINC code: MMs01072060

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CC(N)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7098 kcal/mol

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

Topological Properties
Globularity: 0.0768592	Sterimol/B1: 2.97998	Sterimol/B2: 3.82574	Sterimol/B3: 4.16582
Sterimol/B4: 7.01572	Sterimol/L: 14.7802

Surface and Volume Properties
Accessible surface: 535.059	Positive charged surface: 284.7	Negative charged surface: 250.359	Volume: 276.5
Hydrophobic surface: 242.87	Hydrophilic surface: 292.189

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.