MMsINC Database Search


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MMsINC code: MMs02335501

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O₃

SMILES:

ClCCN(CCCl)c1cc(ccc1O)CC(N)C(O)=O

InChI:

InChI=1/C13H18Cl2N2O3/c14-3-5-17(6-4-15)11-8-9(1-2-12(11)18)7-10(16)13(19)20/h1-2,8,10,18H,3-7,16H2,(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.052 kcal/mol

Physical Properties
Molecular Weight: 321.204 g/mol	logS: -2.20313	SlogP: 1.63057	Reactive groups: 1

Topological Properties
Globularity: 0.25965	Sterimol/B1: 2.85241	Sterimol/B2: 4.99689	Sterimol/B3: 5.96393
Sterimol/B4: 7.05428	Sterimol/L: 13.2318

Surface and Volume Properties
Accessible surface: 542.515	Positive charged surface: 291.081	Negative charged surface: 251.435	Volume: 282.375
Hydrophobic surface: 214.393	Hydrophilic surface: 328.122

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.