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MMsINC code: MMs02269142

Type: Neutral
Formula: C₁₅H₂₁Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CCCCC(O)=O

InChI:

InChI=1/C15H21Cl2NO2/c16-9-11-18(12-10-17)14-7-5-13(6-8-14)3-1-2-4-15(19)20/h5-8H,1-4,9-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1628 kcal/mol

Physical Properties
Molecular Weight: 318.244 g/mol	logS: -3.78608	SlogP: 3.76797	Reactive groups: 1

Topological Properties
Globularity: 0.0548771	Sterimol/B1: 3.30031	Sterimol/B2: 3.45197	Sterimol/B3: 3.86065
Sterimol/B4: 7.3155	Sterimol/L: 17.5771

Surface and Volume Properties
Accessible surface: 586.22	Positive charged surface: 326.041	Negative charged surface: 260.179	Volume: 303.125
Hydrophobic surface: 332.296	Hydrophilic surface: 253.924

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02269143
NCID-ZINC01621196