MMsINC Database Search


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MMsINC code: MMs02711238

Type: Neutral
Formula: C₁₈H₂₇Cl₂NO₂

SMILES:

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

InChI:

InChI=1/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7051 kcal/mol

Physical Properties
Molecular Weight: 360.325 g/mol	logS: -4.66482	SlogP: 4.63497	Reactive groups: 1

Topological Properties
Globularity: 0.0607859	Sterimol/B1: 3.67542	Sterimol/B2: 4.34622	Sterimol/B3: 4.40941
Sterimol/B4: 6.45988	Sterimol/L: 18.9166

Surface and Volume Properties
Accessible surface: 669.762	Positive charged surface: 385.505	Negative charged surface: 284.257	Volume: 358.125
Hydrophobic surface: 437.04	Hydrophilic surface: 232.722

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.