MMsINC Database Search


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MMsINC code: MMs02006242

Type: Ionized
Formula: C₁₂H₂₂NO₅+

SMILES:

O1CC[NH+](CC1)C(CC(OCC)=O)C(OCC)=O

InChI:

InChI=1/C12H21NO5/c1-3-17-11(14)9-10(12(15)18-4-2)13-5-7-16-8-6-13/h10H,3-9H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.433 kcal/mol

Physical Properties
Molecular Weight: 260.31 g/mol	logS: -1.1082	SlogP: -1.2136	Reactive groups: 1

Topological Properties
Globularity: 0.131906	Sterimol/B1: 3.36529	Sterimol/B2: 3.63028	Sterimol/B3: 3.66622
Sterimol/B4: 8.49059	Sterimol/L: 13.4984

Surface and Volume Properties
Accessible surface: 517.359	Positive charged surface: 419.494	Negative charged surface: 97.8645	Volume: 254.375
Hydrophobic surface: 399.071	Hydrophilic surface: 118.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02006241
IFLAB-ZINC03881209