MMsINC Database Search


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MMsINC code: MMs02509727

Type: Ionized
Formula: C₁₂H₂₁NO₅

SMILES:

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

InChI:

InChI=1/C12H20NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16H,2-6H2,1H3/q-1/p+1/t7-,8+,10-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5134 kcal/mol

Physical Properties
Molecular Weight: 259.302 g/mol	logS: -0.55991	SlogP: -2.11	Reactive groups: 1

Topological Properties
Globularity: 0.0536073	Sterimol/B1: 2.72658	Sterimol/B2: 3.43282	Sterimol/B3: 4.10783
Sterimol/B4: 5.00231	Sterimol/L: 15.4304

Surface and Volume Properties
Accessible surface: 479.564	Positive charged surface: 352.969	Negative charged surface: 126.595	Volume: 244.75
Hydrophobic surface: 311.429	Hydrophilic surface: 168.135

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:

MMs02509726
NCID-ZINC05884842