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MMsINC code: MMs03365198

Type: Ionized
Formula: C₉H₂₂NO₃+

SMILES:

OCC([NH+](C(CO)C)C(CO)C)C

InChI:

InChI=1/C9H21NO3/c1-7(4-11)10(8(2)5-12)9(3)6-13/h7-9,11-13H,4-6H2,1-3H3/p+1/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7318 kcal/mol

Physical Properties
Molecular Weight: 192.279 g/mol	logS: 0.16195	SlogP: -1.9863	Reactive groups: 0

Topological Properties
Globularity: 0.531189	Sterimol/B1: 3.01977	Sterimol/B2: 3.42707	Sterimol/B3: 4.7219
Sterimol/B4: 5.7928	Sterimol/L: 9.62356

Surface and Volume Properties
Accessible surface: 389.126	Positive charged surface: 313.134	Negative charged surface: 75.9918	Volume: 207.375
Hydrophobic surface: 247.599	Hydrophilic surface: 141.527

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03365197
PUBCHEM-ZINC05735143