MMsINC Database Search


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MMsINC code: MMs00375252

Type: Ionized
Formula: C₁₄H₂₆NO₅+

SMILES:

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

InChI:

InChI=1/C14H25NO5/c1-3-7-19-13(16)11-12(14(17)20-8-4-2)15-5-9-18-10-6-15/h12H,3-11H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7842 kcal/mol

Physical Properties
Molecular Weight: 288.364 g/mol	logS: -1.51174	SlogP: -0.4334	Reactive groups: 1

Topological Properties
Globularity: 0.0811023	Sterimol/B1: 2.97905	Sterimol/B2: 3.4525	Sterimol/B3: 3.866
Sterimol/B4: 9.25772	Sterimol/L: 15.7339

Surface and Volume Properties
Accessible surface: 587.99	Positive charged surface: 474.835	Negative charged surface: 113.156	Volume: 294.5
Hydrophobic surface: 470.127	Hydrophilic surface: 117.863

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:

MMs00375251
ASINEX-ZINC04831974