MMsINC Database Search


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MMsINC code: MMs03135297

Type: Neutral
Formula: C₉H₂₂NO₅+

SMILES:

OC(C(O)C(O)CO)C(O)C[N+](C)(C)C

InChI:

InChI=1/C9H22NO5/c1-10(2,3)4-6(12)8(14)9(15)7(13)5-11/h6-9,11-15H,4-5H2,1-3H3/q+1/t6-,7+,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.28 kcal/mol

Physical Properties
Molecular Weight: 224.277 g/mol	logS: 1.65465	SlogP: -2.8715	Reactive groups: 0

Topological Properties
Globularity: 0.0992819	Sterimol/B1: 2.18465	Sterimol/B2: 2.76303	Sterimol/B3: 4.05511
Sterimol/B4: 4.83279	Sterimol/L: 14.2963

Surface and Volume Properties
Accessible surface: 433.228	Positive charged surface: 363.562	Negative charged surface: 69.6655	Volume: 219.125
Hydrophobic surface: 216.282	Hydrophilic surface: 216.946

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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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Ions/Tautomers related molecules: no related molecules available.