MMsINC Database Search


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MMsINC code: MMs03417490

Type: Ionized
Formula: C₁₂H₂₄NO₅+

SMILES:

O1C(CO)C(O)C([NH3+])C(O)C1OCCCCC=C

InChI:

InChI=1/C12H23NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h2,8-12,14-16H,1,3-7,13H2/p+1/t8-,9+,10+,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8554 kcal/mol

Physical Properties
Molecular Weight: 262.326 g/mol	logS: -0.68678	SlogP: -1.5912	Reactive groups: 0

Topological Properties
Globularity: 0.0487034	Sterimol/B1: 2.76475	Sterimol/B2: 3.54762	Sterimol/B3: 4.86867
Sterimol/B4: 5.04449	Sterimol/L: 16.3594

Surface and Volume Properties
Accessible surface: 523.117	Positive charged surface: 398.735	Negative charged surface: 124.382	Volume: 261
Hydrophobic surface: 301.199	Hydrophilic surface: 221.918

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs03417489
PUBCHEM-ZINC05852235