MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02476470

Type: Ionized
Formula: C₇H₁₆NO₃+

SMILES:

O(C(=O)C(C(O)C([NH3+])C)C)C

InChI:

InChI=1/C7H15NO3/c1-4(7(10)11-3)6(9)5(2)8/h4-6,9H,8H2,1-3H3/p+1/t4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7327 kcal/mol

Physical Properties
Molecular Weight: 162.209 g/mol	logS: 0.12596	SlogP: -1.2132	Reactive groups: 0

Topological Properties
Globularity: 0.180279	Sterimol/B1: 2.29971	Sterimol/B2: 3.21682	Sterimol/B3: 3.61987
Sterimol/B4: 5.92981	Sterimol/L: 10.8175

Surface and Volume Properties
Accessible surface: 371.151	Positive charged surface: 301.656	Negative charged surface: 69.4952	Volume: 168
Hydrophobic surface: 220.915	Hydrophilic surface: 150.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02476469
NCID-ZINC05572860