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MMsINC code: MMs02407133

Type: Ionized
Formula: C₉H₁₉ClNO₅+

SMILES:

ClCC[NH+](CC1OC(O)C(O)C(O)C1O)C

InChI:

InChI=1/C9H18ClNO5/c1-11(3-2-10)4-5-6(12)7(13)8(14)9(15)16-5/h5-9,12-15H,2-4H2,1H3/p+1/t5-,6-,7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3614 kcal/mol

Physical Properties
Molecular Weight: 256.706 g/mol	logS: 0.40863	SlogP: -3.4602	Reactive groups: 1

Topological Properties
Globularity: 0.179136	Sterimol/B1: 2.331	Sterimol/B2: 2.7234	Sterimol/B3: 5.02367
Sterimol/B4: 5.62844	Sterimol/L: 11.9689

Surface and Volume Properties
Accessible surface: 444.796	Positive charged surface: 306.1	Negative charged surface: 138.695	Volume: 224.75
Hydrophobic surface: 197.383	Hydrophilic surface: 247.413

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02407132
NCID-ZINC04801882