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MMsINC code: MMs02335502

Type: Neutral
Formula: C₁₄H₂₀Cl₂N₂O₃

SMILES:

ClCCN(CCCl)c1cc(ccc1OC)CC(N)C(O)=O

InChI:

InChI=1/C14H20Cl2N2O3/c1-21-13-3-2-10(8-11(17)14(19)20)9-12(13)18(6-4-15)7-5-16/h2-3,9,11H,4-8,17H2,1H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.643 kcal/mol

Physical Properties
Molecular Weight: 335.231 g/mol	logS: -2.61546	SlogP: 1.93357	Reactive groups: 1

Topological Properties
Globularity: 0.251849	Sterimol/B1: 1.98976	Sterimol/B2: 5.52047	Sterimol/B3: 6.07379
Sterimol/B4: 7.60294	Sterimol/L: 12.9478

Surface and Volume Properties
Accessible surface: 568.839	Positive charged surface: 336.642	Negative charged surface: 232.197	Volume: 301
Hydrophobic surface: 277.507	Hydrophilic surface: 291.332

Pharmacophoric Properties
Hydrogen bond donors: 3	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.