MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02313904

Type: Ionized
Formula: C₁₄H₁₉ClNO₂-

SMILES:

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

InChI:

InChI=1/C14H20ClNO2/c1-2-16(11-10-15)13-8-6-12(7-9-13)4-3-5-14(17)18/h6-9H,2-5,10-11H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4859 kcal/mol

Physical Properties
Molecular Weight: 268.764 g/mol	logS: -3.09324	SlogP: 1.82427	Reactive groups: 1

Topological Properties
Globularity: 0.0790675	Sterimol/B1: 2.18864	Sterimol/B2: 3.42212	Sterimol/B3: 3.99287
Sterimol/B4: 7.89376	Sterimol/L: 15.0903

Surface and Volume Properties
Accessible surface: 524.468	Positive charged surface: 303.769	Negative charged surface: 220.7	Volume: 267.375
Hydrophobic surface: 324.884	Hydrophilic surface: 199.584

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02313903
NCID-ZINC01679326