MMsINC Database Search


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MMsINC code: MMs02284674

Type: Ionized
Formula: C₁₄H₁₈Cl₂NO₃-

SMILES:

ClCC[N+]([O-])(CCCl)c1ccc(cc1)CCCC(=O)[O-]

InChI:

InChI=1/C14H19Cl2NO3/c15-8-10-17(20,11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9215 kcal/mol

Physical Properties
Molecular Weight: 319.208 g/mol	logS: -3.8646	SlogP: 2.04187	Reactive groups: 1

Topological Properties
Globularity: 0.0811436	Sterimol/B1: 2.47973	Sterimol/B2: 4.61208	Sterimol/B3: 4.87293
Sterimol/B4: 6.55798	Sterimol/L: 15.8938

Surface and Volume Properties
Accessible surface: 560.235	Positive charged surface: 273.871	Negative charged surface: 286.364	Volume: 291.25
Hydrophobic surface: 302.57	Hydrophilic surface: 257.665

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02284673
NCID-ZINC01643120