MMsINC Database Search


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MMsINC code: MMs03135296

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.228 kcal/mol

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

Topological Properties
Globularity: 0.0962726	Sterimol/B1: 1.98132	Sterimol/B2: 3.2879	Sterimol/B3: 3.48953
Sterimol/B4: 4.95543	Sterimol/L: 14.2985

Surface and Volume Properties
Accessible surface: 430.891	Positive charged surface: 362.348	Negative charged surface: 68.5431	Volume: 219.5
Hydrophobic surface: 212.029	Hydrophilic surface: 218.862

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.