MMsINC Database Search


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MMsINC code: MMs02331925

Type: Ionized
Formula: C₁₈H₁₇Cl₃NO₂-

SMILES:

Clc1ccc(cc1)C(C(=O)[O-])c1ccc(N(CCCl)CCCl)cc1

InChI:

InChI=1/C18H18Cl3NO2/c19-9-11-22(12-10-20)16-7-3-14(4-8-16)17(18(23)24)13-1-5-15(21)6-2-13/h1-8,17H,9-12H2,(H,23,24)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0209 kcal/mol

Physical Properties
Molecular Weight: 385.698 g/mol	logS: -5.51092	SlogP: 3.5058	Reactive groups: 1

Topological Properties
Globularity: 0.153037	Sterimol/B1: 4.16012	Sterimol/B2: 4.34825	Sterimol/B3: 6.56108
Sterimol/B4: 6.95738	Sterimol/L: 15.5638

Surface and Volume Properties
Accessible surface: 616.571	Positive charged surface: 252.613	Negative charged surface: 363.959	Volume: 343.125
Hydrophobic surface: 393.169	Hydrophilic surface: 223.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02331924
NCID-ZINC01702654