MMsINC Database Search


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MMsINC code: MMs02313906

Type: Ionized
Formula: C₁₄H₁₉ClNO₂-

SMILES:

ClCCN(C(C)C)c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C14H20ClNO2/c1-11(2)16(10-9-15)13-6-3-12(4-7-13)5-8-14(17)18/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4908 kcal/mol

Physical Properties
Molecular Weight: 268.764 g/mol	logS: -2.90523	SlogP: 1.82267	Reactive groups: 1

Topological Properties
Globularity: 0.109123	Sterimol/B1: 2.30155	Sterimol/B2: 2.58538	Sterimol/B3: 4.95312
Sterimol/B4: 6.95064	Sterimol/L: 14.4578

Surface and Volume Properties
Accessible surface: 510.379	Positive charged surface: 281.867	Negative charged surface: 228.512	Volume: 266.875
Hydrophobic surface: 307.652	Hydrophilic surface: 202.727

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:

MMs02313905
NCID-ZINC01679328