MMsINC Database Search


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MMsINC code: MMs02360057

Type: Neutral
Formula: C₁₈H₂₇Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CCCC(OCC(C)C)=O

InChI:

InChI=1/C18H27Cl2NO2/c1-15(2)14-23-18(22)5-3-4-16-6-8-17(9-7-16)21(12-10-19)13-11-20/h6-9,15H,3-5,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9709 kcal/mol

Physical Properties
Molecular Weight: 360.325 g/mol	logS: -4.41394	SlogP: 4.49247	Reactive groups: 1

Topological Properties
Globularity: 0.0434239	Sterimol/B1: 3.58269	Sterimol/B2: 3.7174	Sterimol/B3: 4.27704
Sterimol/B4: 7.18162	Sterimol/L: 20.083

Surface and Volume Properties
Accessible surface: 679.074	Positive charged surface: 407.083	Negative charged surface: 271.991	Volume: 354
Hydrophobic surface: 447.906	Hydrophilic surface: 231.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.