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MMsINC code: MMs02404721

Type: Neutral
Formula: C₈H₁₆ClNO₅

SMILES:

ClCCNCC1OC(O)C(O)C(O)C1O

InChI:

InChI=1/C8H16ClNO5/c9-1-2-10-3-4-5(11)6(12)7(13)8(14)15-4/h4-8,10-14H,1-3H2/t4-,5-,6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.662 kcal/mol

Physical Properties
Molecular Weight: 241.671 g/mol	logS: 0.51519	SlogP: -2.3853	Reactive groups: 1

Topological Properties
Globularity: 0.0884717	Sterimol/B1: 3.07196	Sterimol/B2: 3.42781	Sterimol/B3: 4.19204
Sterimol/B4: 4.26852	Sterimol/L: 14.165

Surface and Volume Properties
Accessible surface: 442.206	Positive charged surface: 312.496	Negative charged surface: 129.71	Volume: 204.875
Hydrophobic surface: 186.415	Hydrophilic surface: 255.791

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02404722
NCID-ZINC04777506