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MMsINC code: MMs02845499

Type: Neutral
Formula: C₁₅H₂₀Cl₂N₂O₃

SMILES:

ClCCN(CCCl)c1cc(ccc1C)C(=O)NC(C(O)=O)C

InChI:

InChI=1/C15H20Cl2N2O3/c1-10-3-4-12(14(20)18-11(2)15(21)22)9-13(10)19(7-5-16)8-6-17/h3-4,9,11H,5-8H2,1-2H3,(H,18,20)(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.241 kcal/mol

Physical Properties
Molecular Weight: 347.242 g/mol	logS: -3.4725	SlogP: 2.48192	Reactive groups: 1

Topological Properties
Globularity: 0.15215	Sterimol/B1: 2.52728	Sterimol/B2: 2.55096	Sterimol/B3: 7.35365
Sterimol/B4: 7.50612	Sterimol/L: 14.5579

Surface and Volume Properties
Accessible surface: 583.163	Positive charged surface: 300.684	Negative charged surface: 282.479	Volume: 310.125
Hydrophobic surface: 283.645	Hydrophilic surface: 299.518

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

MMs02845500
PUBCHEM-ZINC02004927