MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02321201

Type: Ionized
Formula: C₈H₁₈NO₂+

SMILES:

OC(CO)C1[NH+](CCCC1)C

InChI:

InChI=1/C8H17NO2/c1-9-5-3-2-4-7(9)8(11)6-10/h7-8,10-11H,2-6H2,1H3/p+1/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2191 kcal/mol

Physical Properties
Molecular Weight: 160.237 g/mol	logS: 0.18689	SlogP: -1.5932	Reactive groups: 0

Topological Properties
Globularity: 0.208801	Sterimol/B1: 2.21215	Sterimol/B2: 3.03679	Sterimol/B3: 3.37806
Sterimol/B4: 6.403	Sterimol/L: 10.6509

Surface and Volume Properties
Accessible surface: 356.674	Positive charged surface: 303.42	Negative charged surface: 53.2542	Volume: 171.625
Hydrophobic surface: 239.267	Hydrophilic surface: 117.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02321200
NCID-ZINC01688588