MMsINC Database Search


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MMsINC code: MMs02396629

Type: Ionized
Formula: C₁₁H₂₃ClNO₅+

SMILES:

ClCC[NH+](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/p+1/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)=63.7509 kcal/mol

Physical Properties
Molecular Weight: 284.76 g/mol	logS: -0.24579	SlogP: -2.6816	Reactive groups: 1

Topological Properties
Globularity: 0.244274	Sterimol/B1: 2.38199	Sterimol/B2: 2.73013	Sterimol/B3: 6.08858
Sterimol/B4: 7.08941	Sterimol/L: 11.993

Surface and Volume Properties
Accessible surface: 483.913	Positive charged surface: 312.566	Negative charged surface: 171.346	Volume: 261.375
Hydrophobic surface: 230.382	Hydrophilic surface: 253.531

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:

MMs02396628
NCID-ZINC04720752