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MMsINC code: MMs02407132

Type: Neutral
Formula: C₉H₁₈ClNO₅

SMILES:

ClCCN(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/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)=80.6548 kcal/mol

Physical Properties
Molecular Weight: 255.698 g/mol	logS: 0.38424	SlogP: -2.0431	Reactive groups: 1

Topological Properties
Globularity: 0.174765	Sterimol/B1: 2.38365	Sterimol/B2: 3.20936	Sterimol/B3: 5.13187
Sterimol/B4: 5.3349	Sterimol/L: 11.992

Surface and Volume Properties
Accessible surface: 452.192	Positive charged surface: 323.862	Negative charged surface: 128.331	Volume: 221.75
Hydrophobic surface: 213.946	Hydrophilic surface: 238.246

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02407133
NCID-ZINC04801882