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MMsINC code: MMs02509751

Type: Ionized
Formula: C₁₄H₂₅NO₅

SMILES:

O(C(=O)CCCCC)C1C[NH+]2C(C([O-])C1O)C(O)CC2

InChI:

InChI=1/C14H24NO5/c1-2-3-4-5-11(17)20-10-8-15-7-6-9(16)12(15)14(19)13(10)18/h9-10,12-14,16,18H,2-8H2,1H3/q-1/p+1/t9-,10+,12-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1303 kcal/mol

Physical Properties
Molecular Weight: 287.356 g/mol	logS: -1.59035	SlogP: -1.3298	Reactive groups: 1

Topological Properties
Globularity: 0.0350356	Sterimol/B1: 2.69469	Sterimol/B2: 3.4495	Sterimol/B3: 4.2021
Sterimol/B4: 4.88986	Sterimol/L: 17.9969

Surface and Volume Properties
Accessible surface: 548.124	Positive charged surface: 410.614	Negative charged surface: 137.51	Volume: 280.75
Hydrophobic surface: 374.992	Hydrophilic surface: 173.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs02509750
NCID-ZINC05885191