MMsINC Database Search


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MMsINC code: MMs02396628

Type: Neutral
Formula: C₁₁H₂₂ClNO₅

SMILES:

ClCCN(CC1OC(O)C(O)C(O)C1O)C(C)C

InChI:

InChI=1/C11H22ClNO5/c1-6(2)13(4-3-12)5-7-8(14)9(15)10(16)11(17)18-7/h6-11,14-17H,3-5H2,1-2H3/t7-,8-,9-,10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.898 kcal/mol

Physical Properties
Molecular Weight: 283.752 g/mol	logS: -0.27018	SlogP: -1.2645	Reactive groups: 1

Topological Properties
Globularity: 0.1654	Sterimol/B1: 2.55102	Sterimol/B2: 3.13047	Sterimol/B3: 4.31194
Sterimol/B4: 6.27088	Sterimol/L: 13.6125

Surface and Volume Properties
Accessible surface: 484.637	Positive charged surface: 330.488	Negative charged surface: 154.149	Volume: 253.875
Hydrophobic surface: 219.93	Hydrophilic surface: 264.707

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

MMs02396629
NCID-ZINC04720752