MMsINC Database Search


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MMsINC code: MMs02262892

Type: Ionized
Formula: C₈H₁₆NO₃+

SMILES:

OC1C2[NH+](CC1O)CCCC2O

InChI:

InChI=1/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/p+1/t5-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.261 kcal/mol

Physical Properties
Molecular Weight: 174.22 g/mol	logS: 0.44236	SlogP: -2.87	Reactive groups: 0

Topological Properties
Globularity: 0.189039	Sterimol/B1: 3.02043	Sterimol/B2: 3.0494	Sterimol/B3: 3.27096
Sterimol/B4: 5.28529	Sterimol/L: 9.45543

Surface and Volume Properties
Accessible surface: 349.836	Positive charged surface: 291.229	Negative charged surface: 58.6062	Volume: 166.25
Hydrophobic surface: 209.26	Hydrophilic surface: 140.576

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

search links for this molecule:

Parent related molecule:

MMs02262891
NCID-ZINC01612537