MMsINC Database Search


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MMsINC code: MMs02404720

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4409 kcal/mol

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

Topological Properties
Globularity: 0.0973529	Sterimol/B1: 2.95559	Sterimol/B2: 3.3097	Sterimol/B3: 3.4981
Sterimol/B4: 5.15786	Sterimol/L: 14.1216

Surface and Volume Properties
Accessible surface: 446.813	Positive charged surface: 315.845	Negative charged surface: 130.968	Volume: 206
Hydrophobic surface: 185.429	Hydrophilic surface: 261.384

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: no related molecules available.