MMsINC Database Search


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MMsINC code: MMs02336617

Type: Ionized
Formula: C₁₄H₁₉ClNO₃-

SMILES:

ClCCN(CCO)c1ccc(cc1)CCCC(=O)[O-]

InChI:

InChI=1/C14H20ClNO3/c15-8-9-16(10-11-17)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7,17H,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)=52.2537 kcal/mol

Physical Properties
Molecular Weight: 284.763 g/mol	logS: -2.56349	SlogP: 0.79667	Reactive groups: 1

Topological Properties
Globularity: 0.0808795	Sterimol/B1: 3.41944	Sterimol/B2: 3.79352	Sterimol/B3: 4.0177
Sterimol/B4: 6.13395	Sterimol/L: 16.0081

Surface and Volume Properties
Accessible surface: 531.07	Positive charged surface: 306.408	Negative charged surface: 224.663	Volume: 274.875
Hydrophobic surface: 316.662	Hydrophilic surface: 214.408

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02336616
NCID-ZINC01708906