MMsINC Database Search


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MMsINC code: MMs03076355

Type: Ionized
Formula: C₇H₁₆NO₃+

SMILES:

OC1C(O)C(O)C[NH+](C)C1C

InChI:

InChI=1/C7H15NO3/c1-4-6(10)7(11)5(9)3-8(4)2/h4-7,9-11H,3H2,1-2H3/p+1/t4-,5+,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6471 kcal/mol

Physical Properties
Molecular Weight: 162.209 g/mol	logS: 0.66753	SlogP: -3.0141	Reactive groups: 0

Topological Properties
Globularity: 0.194718	Sterimol/B1: 2.47365	Sterimol/B2: 2.86654	Sterimol/B3: 3.21565
Sterimol/B4: 5.39461	Sterimol/L: 9.31072

Surface and Volume Properties
Accessible surface: 338.87	Positive charged surface: 274.712	Negative charged surface: 64.1581	Volume: 161.125
Hydrophobic surface: 176.087	Hydrophilic surface: 162.783

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs03076354
PUBCHEM-ZINC03794129