MMsINC Database Search


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MMsINC code: MMs02893921

Type: Ionized
Formula: C₈H₁₆NO₂+

SMILES:

OC1C2[NH+](CC1O)CCCC2

InChI:

InChI=1/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/p+1/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0701 kcal/mol

Physical Properties
Molecular Weight: 158.221 g/mol	logS: 0.03805	SlogP: -1.8408	Reactive groups: 0

Topological Properties
Globularity: 0.221065	Sterimol/B1: 3.03115	Sterimol/B2: 3.16718	Sterimol/B3: 3.37824
Sterimol/B4: 4.92641	Sterimol/L: 9.65022

Surface and Volume Properties
Accessible surface: 345.243	Positive charged surface: 291.268	Negative charged surface: 53.9759	Volume: 160.5
Hydrophobic surface: 232.823	Hydrophilic surface: 112.42

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02893920
PUBCHEM-ZINC02528515